Atlas of Eh-pH diagrams
Intercomparison of thermodynamic databases
Geological Survey of Japan Open File Report No.419
National Institute of Advanced Industrial Science and Technology
Research Center for Deep Geological Environments
Naoto TAKENO
May 2005
Contents
1
Introduction
7
2
Databases
7
3
Method for constructing Eh-pH diagrams
8
3.1
FACT/FACTSAGE
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9
3.2
SUPCRT/FLASK-AQ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9
3.3
LLNL/GWB
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9
3.4
JNC-TDB/GWB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9
3.5
HATCHES/FLASK-AQ . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9
3.6
OECD/NEA
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
9
3.7
OECD-NEA update . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10
4
Explanation of the diagrams and tables
10
5
Reliability and uncertainty
11
6
Description of the softwares and their execution environments
11
1
List of Tables
1
List of softwares used
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
11
2
List of Ac species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
13
3
List of Ag species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
17
4
List of Al species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
21
5
List of Am species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
25
6
List of As species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
29
7
List of Au species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
32
8
List of B species
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
35
9
List of Ba species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
39
10
List of Be species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
43
11
List of Bi species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
46
12
List of Br species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
48
13
List of C species (1) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
50
14
List of C species (2) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
51
15
List of Ca species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
55
16
List of Cd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
59
17
List of Ce species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
63
18
List of Cl species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
66
19
List of Cm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
69
20
List of Co species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
73
21
List of Cr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
77
22
List of Cs species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
81
23
List of Cu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
85
24
List of Dy species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
88
25
List of Er species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
90
26
List of Eu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
93
27
List of F species
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
97
28
List of Fe species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
101
29
List of Fr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
104
30
List of Ga species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
106
31
List of Gd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
108
32
List of Ge species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
110
33
List of Hf species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
112
34
List of Hg species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
115
35
List of Ho species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
118
36
List of I species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
121
37
List of In species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
124
38
List of K species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
127
39
List of La species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
131
40
List of Li species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
135
41
List of Lu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
138
42
List of Mg species
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
141
43
List of Mn species
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
145
44
List of Mo species
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
149
45
List of N species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
153
46
List of Na species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
157
47
List of Nb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
161
48
List of Nd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
165
49
List of Ni species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
169
50
List of Np species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
173
51
List of Os species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
176
2
52
List of P species
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
179
53
List of Pa species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
183
54
List of Pb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
187
55
List of Pd species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
190
56
List of Pm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
192
57
List of Po species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
194
58
List of Pr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
196
59
List of Pt species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
198
60
List of Pu species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
201
61
List of Ra species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
205
62
List of Rb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
208
63
List of Re species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
210
64
List of Rh species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
212
65
List of Ru species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
215
66
List of S species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
219
67
List of Sb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
223
68
List of Sc species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
226
69
List of Se species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
229
70
List of Si species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
233
71
List of Sm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
237
72
List of Sn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
241
73
List of Sr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
245
74
List of Tb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
248
75
List of Tc species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
251
76
List of Te species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
254
77
List of Th species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
257
78
List of Tl species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
260
79
List of Tm species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
262
80
List of U species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
265
81
List of V species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
269
82
List of W species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
272
83
List of Y species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
274
84
List of Yb species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
276
85
List of Zn species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
279
86
List of Zr species . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
283
3
List of Figures
1
Flow chart of creating this report . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
8
2
Legend of Eh-pH diagram . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
10
3
Eh-pH diagrams of the system Ac-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
14
4
Eh-pH diagrams of the system Ac-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
15
5
Eh-pH diagrams of the system Ag-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
18
6
Eh-pH diagrams of the system Ag-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
19
7
Eh-pH diagrams of the system Al-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
22
8
Eh-pH diagrams of the system Al-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
23
9
Eh-pH diagrams of the system Am-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . .
26
10
Eh-pH diagrams of the system Am-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . .
27
11
Eh-pH diagrams of the system As-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
30
12
Eh-pH diagrams of the system As-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
31
13
Eh-pH diagrams of the system Au-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
33
14
Eh-pH diagrams of the system B-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
36
15
Eh-pH diagrams of the system B-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
37
16
Eh-pH diagrams of the system Ba-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
40
17
Eh-pH diagrams of the system Ba-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
41
18
Eh-pH diagrams of the system Be-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
44
19
Eh-pH diagrams of the system Be-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
45
20
Eh-pH diagrams of the system Bi-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
47
21
Eh-pH diagrams of the system Br-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
49
22
Eh-pH diagrams of the system C-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
52
23
Eh-pH diagrams of the system C-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
53
24
Eh-pH diagrams of the system Ca-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
56
25
Eh-pH diagrams of the system Ca-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
57
26
Eh-pH diagrams of the system Cd-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
60
27
Eh-pH diagrams of the system Cd-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
61
28
Eh-pH diagrams of the system Ce-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
64
29
Eh-pH diagrams of the system Ce-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
65
30
Eh-pH diagrams of the system Cl-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
67
31
Eh-pH diagrams of the system Cm-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . .
70
32
Eh-pH diagrams of the system Cm-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . .
71
33
Eh-pH diagrams of the system Co-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
74
34
Eh-pH diagrams of the system Co-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
75
35
Eh-pH diagrams of the system Cr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
78
36
Eh-pH diagrams of the system Cr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
79
37
Eh-pH diagrams of the system Cs-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
82
38
Eh-pH diagrams of the system Cs-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
83
39
Eh-pH diagrams of the system Cu-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
86
40
Eh-pH diagrams of the system Cu-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
87
41
Eh-pH diagrams of the system Dy-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
89
42
Eh-pH diagrams of the system Er-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
91
43
Eh-pH diagrams of the system Eu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
94
44
Eh-pH diagrams of the system Eu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
95
45
Eh-pH diagrams of the system F-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
98
46
Eh-pH diagrams of the system F-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
99
47
Eh-pH diagrams of the system Fe-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
102
48
Eh-pH diagrams of the system Fe-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
103
49
Eh-pH diagrams of the system Fr-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
105
50
Eh-pH diagrams of the system Ga-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
107
51
Eh-pH diagrams of the system Gd-O-H
. . . . . . . . . . . . . . . . . . . . . . . . . .
109
4
52
Eh-pH diagrams of the system Ge-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
111
53
Eh-pH diagrams of the system Hf-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
113
54
Eh-pH diagrams of the system Hg-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
116
55
Eh-pH diagrams of the system Hg-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
117
56
Eh-pH diagrams of the system Ho-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
119
57
Eh-pH diagrams of the system I-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . . .
122
58
Eh-pH diagrams of the system I-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . . .
123
59
Eh-pH diagrams of the system In-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
125
60
Eh-pH diagrams of the system K-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
128
61
Eh-pH diagrams of the system K-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
129
62
Eh-pH diagrams of the system La-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
132
63
Eh-pH diagrams of the system La-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
133
64
Eh-pH diagrams of the system Li-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
136
65
Eh-pH diagrams of the system Li-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
137
66
Eh-pH diagrams of the system Lu-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
139
67
Eh-pH diagrams of the system Mg-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . .
142
68
Eh-pH diagrams of the system Mg-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . .
143
69
Eh-pH diagrams of the system Mn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . .
146
70
Eh-pH diagrams of the system Mn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . .
147
71
Eh-pH diagrams of the system Mo-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . .
150
72
Eh-pH diagrams of the system Mo-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . .
151
73
Eh-pH diagrams of the system N-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
154
74
Eh-pH diagrams of the system N-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
155
75
Eh-pH diagrams of the system Na-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
158
76
Eh-pH diagrams of the system Na-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
159
77
Eh-pH diagrams of the system Nb-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
162
78
Eh-pH diagrams of the system Nb-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
163
79
Eh-pH diagrams of the system Nd-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
166
80
Eh-pH diagrams of the system Nd-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
167
81
Eh-pH diagrams of the system Ni-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
170
82
Eh-pH diagrams of the system Ni-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
171
83
Eh-pH diagrams of the system Np-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
174
84
Eh-pH diagrams of the system Np-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
175
85
Eh-pH diagrams of the system Os-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
177
86
Eh-pH diagrams of the system P-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
180
87
Eh-pH diagrams of the system P-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
181
88
Eh-pH diagrams of the system Pa-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
184
89
Eh-pH diagrams of the system Pa-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
185
90
Eh-pH diagrams of the system Pb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
188
91
Eh-pH diagrams of the system Pb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
189
92
Eh-pH diagrams of the system Pd-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
191
93
Eh-pH diagrams of the system Pm-O-H . . . . . . . . . . . . . . . . . . . . . . . . . .
193
94
Eh-pH diagrams of the system Po-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
195
95
Eh-pH diagrams of the system Pr-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
197
96
Eh-pH diagrams of the system Pt-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
199
97
Eh-pH diagrams of the system Pu-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
202
98
Eh-pH diagrams of the system Pu-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
203
99
Eh-pH diagrams of the system Ra-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
206
100 Eh-pH diagrams of the system Ra-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
207
101 Eh-pH diagrams of the system Rb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
209
102 Eh-pH diagrams of the system Re-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
211
103 Eh-pH diagrams of the system Rh-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
213
5
104 Eh-pH diagrams of the system Ru-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
216
105 Eh-pH diagrams of the system Ru-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
217
106 Eh-pH diagrams of the system S-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . . .
220
107 Eh-pH diagrams of the system S-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . . .
221
108 Eh-pH diagrams of the system Sb-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
224
109 Eh-pH diagrams of the system Sb-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
225
110 Eh-pH diagrams of the system Sc-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
227
111 Eh-pH diagrams of the system Se-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
230
112 Eh-pH diagrams of the system Se-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
231
113 Eh-pH diagrams of the system Si-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
234
114 Eh-pH diagrams of the system Si-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
235
115 Eh-pH diagrams of the system Sm-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
238
116 Eh-pH diagrams of the system Sm-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
239
117 Eh-pH diagrams of the system Sn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
242
118 Eh-pH diagrams of the system Sn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
243
119 Eh-pH diagrams of the system Sr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
246
120 Eh-pH diagrams of the system Sr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
247
121 Eh-pH diagrams of the system Tb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
249
122 Eh-pH diagrams of the system Tc-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
252
123 Eh-pH diagrams of the system Tc-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
253
124 Eh-pH diagrams of the system Te-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
255
125 Eh-pH diagrams of the system Th-O-H (1)
. . . . . . . . . . . . . . . . . . . . . . . .
258
126 Eh-pH diagrams of the system Th-O-H (2)
. . . . . . . . . . . . . . . . . . . . . . . .
259
127 Eh-pH diagrams of the system Tl-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
261
128 Eh-pH diagrams of the system Tm-O-H . . . . . . . . . . . . . . . . . . . . . . . . . .
263
129 Eh-pH diagrams of the system U-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
266
130 Eh-pH diagrams of the system U-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
267
131 Eh-pH diagrams of the system V-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
270
132 Eh-pH diagrams of the system V-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
271
133 Eh-pH diagrams of the system W-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
273
134 Eh-pH diagrams of the system Y-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
275
135 Eh-pH diagrams of the system Yb-O-H . . . . . . . . . . . . . . . . . . . . . . . . . . .
277
136 Eh-pH diagrams of the system Zn-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
280
137 Eh-pH diagrams of the system Zn-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
281
138 Eh-pH diagrams of the system Zr-O-H (1) . . . . . . . . . . . . . . . . . . . . . . . . .
284
139 Eh-pH diagrams of the system Zr-O-H (2) . . . . . . . . . . . . . . . . . . . . . . . . .
285
6
1
Introduction
This open file report aims to present an intercomparison of thermodynamic databases by means of Eh-
pH diagrams, which are practical and useful for understanding geochemical behavior of elements. An
Eh-pH diagram depicts the dominant aqueous species and stable solid phases on a plane defined by the
Eh and pH axes. In an Eh-pH diagram, the solid stability area is related to the saturation condition,
and dominant aqueous species give us fundamental information on sorption and colloid phenomena as
well as surface characteristics of materials. Eh-pH diagrams are thus essential to understanding solute
and radionuclide transport in groundwater.
The most well-known studies on comprehensive Eh-pH diagrams are those of Pourbaix (1966) and
Brookins (1988). The former discussed corrosion, passivation and immunity of materials, while the
latter reported geochemical aspects of the geological disposal of radioactive wastes. These studies
have been followed by many thermodynamic databases.
With the ever increasing CPU power of computers, we have started utilizing geochemical codes for
calculation of complex chemical reactions. Thus, thermodynamic databases have gained importance
from a practical perspective.
Certain geochemical codes enable us to obtain Eh-pH diagrams easily and quickly. With the aid of
software, Eh-pH diagrams can provide us with good insight into the state of the art in thermodynamic
databases and the differences between them.
It should be noted that this open file report presents the Eh-pH diagrams calculated from databases
”as is”, without any critical comments.
It should also be noted that Eh-pH diagrams represent
one aspect of thermodynamic databases and databases are often updated, thus this report is only a
snapshot of the present. I would be very pleased if this open file report proves useful in helping the
readers use thermodynamic databases.
2
Databases
Let us compare the seven databases listed below. The first database is generic and popular in inorganic
chemical engineering. The second and third are generic and popular in geochemistry. The fourth and
fifth serve for safety assessment of geological disposal of radioactive wastes, but their coverage of
chemical species is sufficiently wide to be suitable for generic use. The sixth and seventh databases
mainly cover data on radioactive elements, with incomplete data on other elements. The current report
presents only Eh-pH diagrams of radioactive elements included in the sixth and seventh databases.
1. FACT (FACT database) bundled with commercially available software FACTSAGE (FactSage
5.2) (Bale et al., 2002) released by GTT-Technologies.
2. SUPCRT: SUPCRT92 (Johnson et al., 1992) applied with 98 update distributed by Everette
Shock from his website on the Internet.
3. Default database “thermo.dat” based on LLNL (Lawrence Livermore National Lab.)
data
0.3245r46, bundled with commercially available software GWB (Geochemist’s Workbench) writ-
ten by C. M. Bethke, Illinois University.
4. JNC-TDB (011213g0 and 011213g2) distributed by Japan Nuclear Cycle Organization from their
website (http://migrationdb.jnc.go.jp/).
5. HATCHES (ZZ-HATCHES-15) distributed by NEA (Nuclear Energy Agency) Computer Pro-
gram Services.
6. Databases tabulated in OECD/NEA Chemical Thermodynamics series 1-4 (Grenthe et al., 1992;
Silva et al., 1995; Rard et al., 1999; Lemire et al., 2001).
7. Databases tabulated in OECD/NEA Chemical Thermodynamics series 5 (Guillaumont et al.,
2003) which is the updated version of the same series 1-4.
7
FACT
LLNL
JNC-TDB
intermediate
file
X window
graphics
.xwd
.bmp
SUPCRT
HATCHES
OECD-NEA
OECD-NEAupdate
FLASK-AQ
EhpHdraw
xwd
convert
FactSage(EpH)
GWB(Act2)
GWB(Act2)
.ps
Acrobat
Distiller
Illustrator
LaTeX
dvips
.eps
.dvi
.ps
printout
template
List
StarSuite
.ps
ps2epsi
.bmp
template
Figure 1: Flow chart of creating this report
Software is in italics. Dot name represents a file with format indicated by extention.
3
Method for constructing Eh-pH diagrams
The present report includes Eh-pH diagrams for the X-H-O system, where X = the symbol of an
element like Na, K. This is the most important system for the chemical description of elements in
groundwater. To understand the geochemical system of the natural barrier, we took account of not
only radioactive elements, but also other elements included in the databases. However, OECD-NEA
databases were excluded due to their restricted coverage of the data on non-radioactive elements.
Total concentration of elements is 10
−10
mole/kg for all diagrams. Such a low concentration enables
us to safely assume the activity coefficient to be unity and impedes precipitation of the solid phases
which hide the area of dominant aqueous species in the Eh-pH diagram.
To avoid unexpected errors during data conversion, databases bundled with commercially available
software and databases distributed in the specific format of the software are handled with appropriate
software to draw Eh-pH diagrams. Databases of the former type are FACT and LLNL, bundled
with FACTSAGE and GWB, respectively. The database of the latter type is JNC-TDB, which is
distributed in three formats: EQ3/6, PHREEQC, and GWB. In this report, a version in the GWB
format was used. For the other databases, namely SUPCRT, HATCHES, OECD-NEA, and OECD-
NEAupdate, the in-house software FLASK-AQ and its companion software EhpHdraw were used to
draw the Eh-pH diagrams.
The drawing method for Eh-pH diagrams is well explained in many textbooks of chemical ther-
modynamics (e.g. Garrels and Christ, 1965). The algorithm for drawing Eh-pH diagrams is not
documented in the commercially available software FACTSAGE and GWB.
FLASK-AQ calculates concentration of aqueous species in equilibrium and moles of stable solid (if
present) on grids into which Eh and pH are divided, the Eh in 0.005 V increments from -0.8 V to 1.2
V, the pH in increments of 0.04 from 0 to 14, and outputs the dominant species and the stable solid.
Companion program EhpHdraw draws Eh-pH diagrams using the output of FLASK-AQ. This method
resembles that reported by Anderko et al. (1997). Unfortunately, since Anderko et al. (1997) did
not describe their method in detail, I cannot compare the two methods. The accuracy of the present
method for drawing boundaries between dominant species or solids depends on the grid size, which
inevitably leads to errors as large as 0.0025 V and 0.02 units for Eh and pH, respectively. The following
subsections describe the method for drawing Eh-pH diagrams for each database. The database name
and software name (both in abbreviation) are concatenated by a slash (Figure 1).
8
3.1
FACT/FACTSAGE
Eh-pH diagrams are created with EpH of FACTSAGE and saved as a BMP file. This file is used as a
template for the line drawing software Illustrator (Adobe Illustrator) and resized to the common axial
length.
3.2
SUPCRT/FLASK-AQ
The FLASK-AQ input file was created from the output of SUPCRT92. FLASK-AQ creates an inter-
mediate file from which EhpHdraw draws an Eh-pH diagram on the X window system. This Eh-pH
diagram is captured to an X window dump file using ”xwd”, and then converted to a BMP file with Im-
ageMagic. This BMP file is used as a template for Illustrator and resized to the common axial length.
An enormous amount of organic species in this database are expressed stoichiometrically in terms of
C, H, and O as basis species. Calculations reveal that almost all organic species are decomposed under
the stability field of water under ambient conditions.
3.3
LLNL/GWB
The Eh-pH diagram is created with Act2 of GWB and is saved as a PostScript file. This file is converted
to a PDF (portable document file) file with Adobe Acrobat Distiller and opened with Illustrator and
resized to the common axial length.
3.4
JNC-TDB/GWB
The Eh-pH diagram is created with Act2 of GWB and saved as a PostScript file. This file is converted
to a PDF file with Adobe Acrobat Distiller and opened with Illustrator and resized to the common
axial length. All diagrams were first created using 011213g0, and S and U data were updated with
011213g2, fixing the erroneous S and U data in the previous version. Visual inspection confirms that
all diagrams other than those of S and U are identical between 011213g0 and 011213g2, i.e., that all
diagrams from 011213g0 remained unchanged except those of S and U.
3.5
HATCHES/FLASK-AQ
The files of EQ3/6 format data bundled with HATCHES are combined into a single file in which some
aux species with the improper keyword ”basis” were corrected. This file is converted to a FLASK-AQ
input file using the in-house software AIST TDBCONVERT. FLASK-AQ creates the intermediate file
from which EhpHdraw draws an Eh-pH diagram on the X window system. This diagram is captured
to an X window dump file using ”xwd”, and then converted to a BMP file with ImageMagic. This
BMP file is used as a template for Illustrator and resized to the common axial length.
Organic species are expressed stoichiometrically in terms of the ligand species. Note that this
method differs from the case of SUPCRT/FLASK-AQ. However, this difference does not affect the
Eh-pH diagrams because ligand species are not included in the X-H-O system.
3.6
OECD/NEA
The tables listing the Standard Gibbs Free Energy of formation for the elements in the OECD-NEA
Chemical Thermodynamics vol. 1-4 are entered into a spread sheet and saved as a text file and
converted into FLASK-AQ format using in-house software. FLASK-AQ creates the intermediate file
from which EhpHdraw draws the Eh-pH diagram in the X window system. This Eh-pH diagram is
captured to an X window dump file using ”xwd”, and then converted into a BMP file with ImageMagic.
This BMP file is used as a template for Illustrator and resized to the common axial length.
9
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ac[3+]
AcOH[2+]
Ac(OH)2[+] Ac(OH)3(c)
Ac (JNC-TDB/GWB)
Symbol
Database
Software
Stability field
of water
(298.15K, 105 Pa)
Solid phase
in bold
Figure 2: Legend of Eh-pH diagram
3.7
OECD-NEA update
The source database of OECD-NEA Chemical Thermodynamics vol. 5 was processed in the same way
as OECD/NEA described above.
4
Explanation of the diagrams and tables
Tables and diagrams are presented in alphabetical order of the chemical symbol of the element. The
tables precede the diagrams for each element. The top row of the table contains the database name.
The database name and software name (both abbreviation) concatenated with a slash (”/”) are found
above the diagram next to the chemical symbol of the element (Figure 2). A blank column in the table
and NODATA in the diagram mean either ”no data for elements” or ”no data for aqueous species of
elements”. The expression of the chemical formula used in the table and diagram is the same as in the
source database, namely ”as is”. This was done to abide by the concept of the database compilers.
Consequently, it should be noted that the expression for hydration and the solid phase differs between
the databases. The expression for the charge has the same style throughout, while the expression for
the solid has many variants: ”am” denotes amorphous, ”c” or ”cr” denotes crystalline, ”s” or no index
indicates no discrimination for amorphous or crystalline. Some solid phases are labeled with mineral
names. FACT database uses ”s1”, ”s2”, ”s3” notation for polymorph phases, and the present report
uses the same notation for the diagram from FACT/FACTSAGE. The names of solid phases in the
table and diagram are typed in bold face. The area between the two diagonal lines from the upper left
to the lower right in the diagram indicates the stability field of water at 298.15 K and 10
5
Pa. The
tables list chemical species whose Eh-pH diagrams can be drawn individually for the database. Certain
chemical species do not appear in the diagram because they are unstable or no data is available on
them. Thus, it is important to consult the table carefully when using the diagrams.
10
Table 1: List of softwares used
Software
Version
OS
Description
Acrobat Distiller
4.0
Windows 2000 Professional
conversion from PS to pdf
convert
5.3.8
Linux (SuSE 7.3)
conversion from xwd to bmp
EhpHdraw
1.0
Linux (SuSE 7.3)
X window software for Eh-pH drawing
FactSage
5.2
Windows 2000 Server
Eh-pH calculation and drawing
FLASK-AQ
1.1
Linux (SuSE 7.3)
Eh-pH calculation
GWB
4.0
Windows 2000 Server
Eh-pH calculation and drawing
Illustrator
8.0
Windows 2000 Professional
final drawing of Eh-pH diagrams
Intel C
++ compiler
7.0
Linux (SuSE 7.3)
compiling FLASK-AQ and EhpHdraw
pdvips
5.92b p1.6
Linux (Fedra CORE 2)
conversion from dvi to PS and printing
pLaTeX
tetex 2.0.2
Linux (Fedra CORE 2)
document processing of this report
ps2epsi
5.2.1
Linux (Fedra CORE 2)
conversion from PS to epsi
StarSuite
6.0
Linux (RedHat 9.0)
writing tables of species
tdbconvert
1.0
Linux (RedHat 9.0)
database file convert
xwd
X11R6.5
Linux (SuSE 7.3)
X window dump software
5
Reliability and uncertainty
The reliability and uncertainty of diagrams depend on the following three factors. 1) Reliability of
and error in the data in the databases, 2) Uncertainty of the software used for Eh-pH calculation, 3)
Fidelity of the drawing. The error is not mentioned in the databases except the OECD-NEA Chemical
Thermodynamics Series. The uncertainty in the commercial softwares for drawing Eh-pH diagrams
is not described. The uncertainty in FLASK-AQ depends on grid size, as already mentioned. The
fidelity of the drawing is confirmed within the grid size of FLASK-AQ by visual inspection. Thus,
the overall error excluding errors stemming from the databases and commercial softwares are within
±0.0025 V for Eh and ±0.02 units for pH.
6
Description of the softwares and their execution environments
The software used for Eh-pH calculation are GTT-Technologies FactSage 5.2 and Illinois University
Geochemist’s Workbench 4.0 and the in-house software AIST FLASK-AQ 1.1. FactSage 5.2 and Geo-
chemist’s Workbench 4.0 are executed under a Microsoft Windows 2000 Server on a Dell PowerEdge
2600 (Xeon 2.4GHz x2 SMP with 4GB memory). FLASK-AQ 1.1 is executed under SuSE Linux 7.3
(kernel 2.4.20) on HIT PC (Pentium4 2.8 GHz with 1GB memory). FLASK-AQ 1.1 was compiled with
Intel C++ 7.0 compiler and executed with batch scheduling software LSF 4.2. To obtain the Eh-pH
diagrams from the intermediate file of FLASK-AQ 1.1, the in-house software AIST EhpHdraw was
used. ZZ-HATCHES-15 data was converted into the FLASK-AQ format using the in-house software
AIST TDBCONVERT coded by Nihon sgi. All in-house software of AIST will be released to the
general public in the future.
To obtain snapshots of the Eh-pH diagram drawn by EhpHdraw, the X Window dump software
”xwd” was used. To convert from the XWD to BMP format, ”convert” of ImageMagic was used.
These procedures were carried out under Red Hat Linux 9 or Fedra Core 2 on an IA32 PC.
Conversion from the PostScript file to the PDF file was performed with Adobe Acrobat Distiller
4.0. Trace of the template image, resizing and cosmetics of the diagrams, and outputting to the EPS
file were performed using Adobe Illustrator 8.0 under Microsoft Windows 2000 Professional on an
IA32 PC.
The lists of chemical species in the tables were created with Sun StarSuite 6.0 and saved as
PostScript files and converted into EPS files with ”ps2epsi” under Fedra Core 2 on an IA32 PC. The
final draft of this report was printed out using LaTeX and ”dvips”, on a Laser printer under Fedra
11
Core 2 on an IA32 PC (Table 1).
The names of the software, formats, and hardware are trademarks or registered trademarks and
the property of their owners.
References
Anderko, A. and Shuler, P.J. (1998) A computational approach to predicting the formation of iron
sulfide species using stability diagrams, Computers & Geosciences, 23, 647-658.
Bale, C.W., Chartrand, P., Degtrev, S.A. , Eriksson, G., Hack, K., Ben Mahfoud, R., Melancon, J.,
Pelton, A.D., and Petersen, S. (2002) FactSage thermochemical software and databases, Calphad,
26, 189-228.
Brookins, D.G. (1988) Eh-pH diagrams for geochemistry, Springer-Verlag New York, 176p.
Garrels, R.M. and Christ, C.L. (1965) Solution, minerals and equilibria, Freeman, Cooper & com-
pany, San Francisco, 450p.
Johnson, J.W., Oelkers, E.H., and Helgeson, H.C. (1992) SUPCRT92: a software package for calcu-
lating the standard molal thermodynamic properties of minerals gases, aqueous species, and
reactions from 1 to 5000 bar and 0 to 1000
◦
C, Computers & Geosciences, 18, 899-947.
Grenthe, I., Fuger, J., Konings, R.J.M. , Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner,
H. (1992) Chemical Thermodynamics of Uranium (Wanner, H., Forest, I., Nuclear Energy Agency,
Organisation for Economic Co-operation, Development eds.), vol. 1, Chemical Thermodynamics,
North Holland Elsevier Science Publishers B.V., Amsterdam, 715p.
Guillaumont, R., Fanghanel, T., Neck, V., Fuger, J. , Palmer, D.A., Grenthe, I., and Rand, M.H.
(2003) Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium
and technetium (Mompean, F.J., Illemassene, M., Domenech-Orti, C., and Ben-Said K., Nuclear
Energy Agency Data Bank, Organisation for Economic Co-operation, Development eds.), vol. 5
Chemical Thermodynamics, North Holland Elsevier Science Publishers B.V., Amsterdam, 964p.
Lemire, R.J., Fuger, J., Nitsche, H., Potter, P.E. , Rand, M.H., Rydberg, J., Spahiu, K., Sullivan,
J.C., Ullman, W.J., Vitorge,P., and Wanner, H.(2001) Chemical Thermodynamics of Neptunium
and Plutonium (Nuclear Energy Agency Data Bank, Organisation for Economic Co-operation,
Development ed.), vol. 4, Chemical Thermodynamics, North Holland Elsevier Science Publishers
B.V., Amsterdam. 845p.
Pourbaix, M. (1966) Atlas of electrochemical equilibria in aqueous solutions (English edition), Perg-
amon press, Oxford, 644p.
Rard, J.A., Rand, M.H., Anderegg, G., and Wanner, H. (1999) Chemical Thermodynamics of Tech-
netium (Sandino, M.C.A., Osthols, E., Nuclear Energy Agency Data Bank, Organisation for
Economic Co-operation, Development eds.), vol. 3, Chemical Thermodynamics, North Holland
Elsevier Science Publishers B.V., Amsterdam, 544p.
Silva, R.J., Bidoglio, G., Rand, M.H. , Robouch, P.B., Wanner, H., and Puigdomenech, I. (1995)
Chemical Thermodynamics of Americium (Nuclear Energy Agency, Organisation for Economic
Co-operation, Development ed.), vol. 2, Chemical Thermodynamics, North Holland Elsevier Sci-
ence Publishers B.V., Amsterdam, 374p.
12
Table 2: List of Ac species
FACT
SUPCRT
LLNL
JNC-TDB
Ac[3+], AcOH[2+],
Ac(OH)
2
[+],
Ac(OH)
3
(aq),
Ac(OH)
3
(am),
Ac(OH)
3
(c)
HATCHES
Ac[3+], AcOH[2+],
Ac(OH)
3
13
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ac (FACT/FACTSAGE)
Ac[3+]
AcOH[2+]
Ac(OH)2[+] Ac(OH)3(c)
Ac (SUPCRT/FLASK-AQ)
Ac ( LLNL/GWB)
Ac (JNC-TDB/GWB)
NO DATA
NO DATA
NO DATA
Figure 3: Eh-pH diagrams of the system Ac-O-H (1).
Ac = 10
−10
, 298.15K, 10
5
Pa.
14
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ac(OH)3
Ac[3+]
AcOH[2+]
Ac (HATCHES/FLASK-AQ)
Figure 4: Eh-pH diagrams of the system Ac-O-H (2).
Ac = 10
−10
, 298.15K, 10
5
Pa.
15
16
Table 3: List of Ag species
FACT
SUPCRT
LLNL
JNC-TDB
Ag[+], AgOH(aq),
Ag(OH)
2
[-],Ag
2
O(s),
Ag
2
O
2
(s), Ag
2
O
3
(s),
Ag(Native silver)
Ag[2+], Ag[+],
AgOH(aq), AgO[-],
Ag(Native silver)
Ag[+], Silver
Ag[+]
HATCHES
Ag[+], Ag(OH)
2
[-],
AgOH(aq), Ag, Ag
2
O,
Ag
2
O
2
, Ag
2
O
3
17
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ag(s)
Ag2O3(s)
AgOH(aq)
Ag(OH)2[-]
Ag2O2(s)
Ag[+]
Ag(s)
AgO[-]
AgOH(aq)
Ag[+]
Ag (FACT/FACTSAGE)
Ag (SUPCRT/FLASK-AQ)
Ag (LLNL/GWB)
Ag (JNC-TDB/GWB)
Ag[+]
Ag(s)
Ag[+]
Figure 5: Eh-pH diagrams of the system Ag-O-H (1).
Ag = 10
−10
, 298.15K, 10
5
Pa.
18
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ag (HATCHES/FLASK-AQ)
Ag2O3(s)
Ag[+]
Ag(OH)2[-]
Ag(s)
Ag2O2(s)
Figure 6: Eh-pH diagrams of the system Ag-O-H (2).
Ag = 10
−10
, 298.15K, 10
5
Pa.
19
20
Table 4: List of Al species
FACT
SUPCRT
LLNL
JNC-TDB
Al[3+], AlO
2
[-],
AlOH[2+], Al(s),
AlH
3
(s), Al
2
O
3
(s),
Al
2
O
3
(s2),
Al
2
O
3
(s3),
Al
2
O
3
(s4),
Al(OH)
3
(s),
Al
2
O
3
(H
2
O)(s),
Al
2
O
3
(H
2
O)(s2),
Al
2
O
3
(H
2
O)
3
(s)
AlO[+], HAlO
2
(aq),
Al[3+], AlO
2
[-],
AlOH[2+],
Al
2
O
3
(Corundum),
AlO(OH)(Diaspore),
AlO(OH)(Boehmite),
Al(OH)
3
(Gibbsite),
AlO[+], HAlO
2
(aq)
Al[3+], Al(OH)
2
[+],
Al(OH)
3
(aq),
Al(OH)
4
[-]
Al
13
O
4
(OH)
24
[7+],
Al
2
(OH)
2
[4+],
Al
3
(OH)
4
[5+],
AlOH[2+],
Boehmite,
Corundum,
Diaspore, Gibbsite
Al[3+], AlOH[2+],
Al(OH)
2
[+],
Al(OH)
3
(aq),
Al(OH)
4
[-],
Gibbsite
HATCHES
Al[3+],
Al(OH)[2+],
Al(OH)
2
[+],
Al(OH)
3
(aq),
Al(OH)
4
[-],
Boehmite,
Corundum,
Diaspore, Gibbsite
21
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
AlO2[-]
Al2O3(H2O)(s)
AlOH[2+]
Al[3+]
Al (FACT/FACTSAGE)
Al[3+]
AlOH[2+]
HAlO2(aq)
AlO2[-]
Al (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Al (LLNL/GWB)
Al (JNC-TDB/GWB)
Al[3+]
Al(OH)2[+]
Al(OH)4[-]
AlOH[2+]
Al[3+]
AlOH[2+]
Al(OH)2[+]
AlOH3
Al(OH)4[-]
Figure 7: Eh-pH diagrams of the system Al-O-H (1).
Al = 10
−10
, 298.15K, 10
5
Pa.
22
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Al[3+]
Al(OH)4[-]
Al(OH)2[+]
Al(OH)[2+]
Al (HATCHES/FLASK-AQ)
Figure 8: Eh-pH diagrams of the system Al-O-H (2).
Al = 10
−10
, 298.15K, 10
5
Pa.
23
24
Table 5: List of Am species
FACT
SUPCRT
LLNL
JNC-TDB
Am(s), Am(s2), Am
(s3), AmO
2
(s), Am
2
O
3
(s)
Am[3+], Am[4+], AmO
2
[+], AmO
2
[2+], Am(OH)
2
[+],
Am(OH)
3
(aq), AmOH[2
+], Am(OH)
3
(am), Am(OH)
3
(c)
Am[3+], AmOH[2+],
Am(OH)
2
[+], Am(OH)
3
(aq), Am(OH)
3
(am),
Am(OH)
3
(c)
HATCHES
OECD-NEA
OECD-NEA update
Am[3+], Am[4+], AmO
2
[+], AmO
2
[2+], Am
(OH)
2
[+], Am(OH)
3
(a
q), AmOH[2+], Am, A
m(OH)
3
, Am
2
O
3
, AmH
2
,
AmO
2
, Am(OH)
3
(cr)
Am[4+], Am[2+], Am
[3+], AmO
2
[+], AmO
2
[2+], AmOH[2+], Am
(OH)
2
[+], Am(OH)
3
(a
q), Am(c), AmO
2
(c),
Am
2
O
3
(c), AmH
2
(c), A
m(OH)
3
(am), Am(OH)
3
(c)
Am[4+], Am[2+], Am
[3+], AmO
2
[+], AmO
2
[2+], AmOH[2+], Am
(OH)
2
[+], Am(OH)
3
(a
q), Am(cr), AmO
2
(c
r), Am
2
O
3
(cr), AmH
2
(cr), Am(OH)
3
(cr)
25
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Am (FACT/FACTSAGE)
Am (SUPCRT/FLASK-AQ)
NO DATA
Am (LLNL/GWB)
Am (JNC-TDB/GWB)
Am[3+]
AmO2[+]
Am(OH)3(aq)
AmOH[2+]
Am[3+]
AmOH[2+]
Am(OH)2[+] Am(OH)3(c)
NO AQUEOUS SPECIES DATA
Figure 9: Eh-pH diagrams of the system Am-O-H (1).
Am = 10
−10
, 298.15K, 10
5
Pa.
26
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
AmO2[+]
AmO2(c)
Am[3+]
AmOH[2+]
Am(OH)2[+]
Am(OH)3(c)
Am (OECD-NEA/FLASK-AQ)
AmOH[2+]
AmO2(s)
Am(OH)3(c)
Am[3+]
AmO2[+]
Am(OH)2[+]
Am (HATCHES/FLASK-AQ)
Am[3+]
AmOH[2+]
Am(OH)2[+]
Am(OH)3(cr)
AmO2(cr)
AmO2[+]
Am (OECD-NEA update/FLASK-AQ)
Figure 10: Eh-pH diagrams of the system Am-O-H (2).
Am = 10
−10
, 298.15K, 10
5
Pa.
27
28
Table 6: List of As species
FACT
SUPCRT
LLNL
JNC-TDB
AsO
2
[-], AsO
4
[3-],
HAsO
2
(aq), H
2
AsO
3
[-
], H
2
AsO
4
[2-],
H
2
AsO
4
[-],
H
3
AsO
4
(aq), AsO[+],
As(s), As
2
O
3
(s),
As
2
O
3
(s2), As
2
O
5
(s),
AsO
2
[-], AsO
4
[3-],
HAsO
2
(aq), H
2
AsO
3
[-
], HAsO
4
[2-],
H
2
AsO
4
[-], H
3
AsO
4
(aq)
As(OH)
4
[-],
AsH
3
(aq), AsO
4
[3-],
As(OH)
3
(aq),
AsO
2
OH[2-],
H
2
AsO
4
[-],
H
3
AsO
4
(aq), HAsO
4
[2-]
Arsenolite,
As
2
O
5
(c),
Claudetite
HATCHES
As(OH)
4
[-], H
2
AsO
4
[-
], As(OH)
3
(aq),
AsO[+], AsO
4
[3-],
H
3
AsO
4
(aq),
HAsO
2
(aq), HAsO
4
[2-
], Arsenolite,
As
2
O
5
(c), As
4
O
6
,
Claudetite
29
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
As (FACT/FACTSAGE)
As (SUPCRT/FLASK-AQ)
H3AsO4(aq)
H2AsO4[-]
HAsO4[2-]
HAsO2(aq)
As(s)
AsO4[3-]
H2AsO3[-]
HAsO2(aq)
AsO2[-]
H3AsO4(aq)
H2AsO4[-]
HAsO4[2-]
AsO4[3-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
As (LLNL/GWB)
As (JNC-TDB/GWB)
H2AsO4[-]
HAsO4[2-]
AsO4[3-]
H3AsO4(aq)
As(OH)3(aq)
AsH3(aq)
As(OH)4[-]
AsO2OH[2-]
NO DATA
Figure 11: Eh-pH diagrams of the system As-O-H (1).
As = 10
−10
, 298.15K, 10
5
Pa.
30
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H3AsO4(aq)
H2AsO4[-]
HAsO4[2-]
AsO4[3-]
As(OH)3(aq)
As(OH)4[-]
As (HATCHES/FLASK-AQ)
Figure 12: Eh-pH diagrams of the system As-O-H (2).
As = 10
−10
, 298.15K, 10
5
Pa.
31
Table 7: List of Au species
FACT
SUPCRT
LLNL
JNC-TDB
AuO
3
[3-], HAuO
3
[2-
], H
2
AuO
3
[-],
Au(OH)
3
(aq),
Au
2
O
3
(s),
Au(OH)
3
(s), Au(s)
Au[3+], Au[+],
Au(Native gold)
Au[+], Au[3+], Gold
32
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Au(OH)3(aq)
H2AuO3[-]
HAuO3[2-]
Au(s)
Au (FACT/FACTSAGE)
Au (SUPCRT/FLASK-AQ)
Au (LLNL/GWB)
Au (JNC-TDB/GWB)
Au(s)
Au[+]
Au[+]
Au(s)
NO DATA
Figure 13: Eh-pH diagrams of the system Au-O-H.
Au = 10
−10
, 298.15K, 10
5
Pa.
33
34
Table 8: List of B species
FACT
SUPCRT
LLNL
JNC-TDB
BH
4
[-], BO
2
[-],
B
4
O
7
[2-], H
2
BO
3
[-],
H
3
BO
3
(aq),
H
2
BO
3
(H
2
O
2
)[-],
HB
4
O
7
[-], H
2
B
4
O
7
(aq),
H
5
(BO
3
)
2
(H
2
O
2
)
2
[-],
B(s), B
10
H
14
(s),
B
2
O
3
(s), HBO
2
(s),
HBO
2
(s2), HBO
2
(s3),
H
3
BO
3
(s), B
3
H
3
O
3
(s),
B
2
(OH)
4
(s)
BO
2
[-], B(OH)
3
(aq)
B(OH)
3
(aq),
B(OH)
4
[-],
B
2
O(OH)
5
[-],
B
3
O
3
(OH)
4
[-],
B
4
O
5
(OH)
4
[2-], BH
4
[-
], B(OH)
3
(c,Boric
acid)
B(OH)
3
(aq), H
2
BO
3
[-
], B(c), B
2
O
3
(c),
B(OH)
3
(c), B(g)
HATCHES
B(OH)
3
(aq), B
4
O
7
[2-
], BH[4-],
H
2
B
4
O
7
(aq), H
2
BO
3
[-],
HB
4
O
7
[-], B
2
O
3
,
Boric Acid,
H
3
BO
3
(c), HBO
2
35
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H3BO3(aq)
BO2[-]
H2BO3(H2O2)[-]
BH4[-]
B(OH)3(aq)
BO2[-]
B (FACT/FACTSAGE)
B (SUPCRT/FLASK-AQ)
B (LLNL/GWB)
B (JNC-TDB/GWB)
B(OH)3(aq)
B(OH)4[-]
BH4[-]
B(OH)3(aq)
H2BO3[-]
Figure 14: Eh-pH diagrams of the system B-O-H (1).
B = 10
−10
, 298.15K, 10
5
Pa.
36
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
B(OH)3(aq)
H2BO3[-]
BH[4-]
B (HATCHES/FLASK-AQ)
Figure 15: Eh-pH diagrams of the system B-O-H (2).
B = 10
−10
, 298.15K, 10
5
Pa.
37
38
Table 9: List of Ba species
FACT
SUPCRT
LLNL
JNC-TDB
Ba[2+], BaOH[+],
Ba(s), BaH
2
(s),
BaO(s), BaO
2
(s),
Ba(OH)
2
(s),
Ba(OH)
2
(H
2
O)
8
(s)
Ba[2+], BaOH[+]
Ba[2+], BaOH[+],
Ba(OH)
2
*8H
2
O(c),
BaO(c)
Ba[2+], BaOH[+],
Ba(c), BaO(c)
HATCHES
Ba[2+], Ba(OH)[+],
Ba(OH)
2
*8H
2
O, BaO(c)
39
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ba (FACT/FACTSAGE)
Ba (SUPCRT/FLASK-AQ)
BaOH[+]
BaO2(s)
Ba[2+]
Ba[2+]
BaOH[+]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ba (LLNL/GWB)
Ba (JNC-TDB/GWB)
Ba[2+]
BaOH[+]
Ba[2+]
BaOH[+]
Figure 16: Eh-pH diagrams of the system Ba-O-H (1).
Ba = 10
−10
, 298.15K, 10
5
Pa.
40
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ba(OH)[+]
Ba[2+]
Ba (HATCHES/FLASK-AQ)
Figure 17: Eh-pH diagrams of the system Ba-O-H (2).
Ba = 10
−10
, 298.15K, 10
5
Pa.
41
42
Table 10: List of Be species
FACT
SUPCRT
LLNL
JNC-TDB
Be[2+], BeO
2
[2-],
Be
3
(OH)
3
[3+],
Be(s), Be(s2),
BeO(s), BeO(s2),
Be(OH)
2
(s),
Be(OH)
2
(s2)
Be[2+], BeO
2
[2-],
BeOH[+], BeO(aq),
HBeO
2
[-]
HATCHES
Be[2+], BeOH[+],
Be(OH)
2
(aq),
Be(OH)
3
[-],
Be(OH)
4
[2-],
Be
2
(OH)[3+],
Be
3
(OH)3[3+],
Be
5
(OH)
6
[4+],
Be
6
(OH)
8
[4+],
Be(OH)
2
(alpha),
Be(OH)
2
(beta)
43
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Be[2+]
Be(OH)2(s2)
BeO2[2-]
Be (FACT/FACTSAGE)
Be (SUPCRT/FLASK-AQ)
Be (LLNL/GWB)
Be (JNC-TDB/GWB)
Be[2+]
BeOH[+]
BeO(aq)
HBeO2[-]
NO DATA
NO DATA
Figure 18: Eh-pH diagrams of the system Be-O-H (1).
Be = 10
−10
, 298.15K, 10
5
Pa.
44
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Be[2+]
Be(OH)2(aq)
Be(OH)3[-]
Be (HATCHES/FLASK-AQ)
Figure 19: Eh-pH diagrams of the system Be-O-H (2).
Be = 10
−10
, 298.15K, 10
5
Pa.
45
Table 11: List of Bi species
FACT
SUPCRT
LLNL
JNC-TDB
Bi[3+], BiO[+],
BiOH[2+],
Bi
6
O
6
[6+],
Bi
6
O
6
(OH)
3
[3+],
Bi
9
(OH)
20
[7+],
Bi
9
(OH)
21
[6+],
Bi
9
(OH)
22
[5+],
Bi(s), Bi
2
O
3
(s),
Bi
2
O
3
(s2), BiOOH(s)
Bi[3+], BiO[+],
BiOH[2+],
HBiO
2
(aq), BiO
2
[-]
Bi[3+], BiOH[2+],
Bi(OH)
2
[+],
Bi(OH)
3
(aq),
Bi(OH)
4
[-],
Bi
6
(OH)
12
[6+],
Bi
9
(OH)
20
[7+],
Bi
9
(OH)
21
[6+],
Bi
9
(OH)
22
[5+],
Bi
3
(OH)
4
[5+]
Bi(c), Bi
2
O
3
(s)
46
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Bi (FACT/FACTSAGE)
Bi (SUPCRT/FLASK-AQ)
Bi[3+]
BiOH[2+]
BiO[+]
HBiO2(aq)
BiO2[-]
Bi[3+]
BiO[+]
BiOOH(s)
Bi(s)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Bi (LLNL/GWB)
Bi (JNC-TDB/GWB)
NO DATA
Bi[3+]
BiOH[2+]
Bi(OH)2[+]
Bi(OH)3(aq)
Bi(OH)4[-]
Bi(c)
Figure 20: Eh-pH diagrams of the system Bi-O-H.
Bi = 10
−10
, 298.15K, 10
5
Pa.
47
Table 12: List of Br species
FACT
SUPCRT
LLNL
JNC-TDB
Br[-], Br
2
(aq),
Br
3
[-], Br
5
[-],
BrO[-], BrO
3
[-],
HBrO(aq)
Br[-], Br
3
[-],
BrO[-], BrO
3
[-],
HBrO(aq), BrO
4
[-]
Br[-]
Br[-], Br
2
(aq),
Br
2
(l), BrO[-],
BrO
3
[-], HBrO(aq),
Br(g), Br
2
(g),
HBr(g)
48
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Br[-]
BrO3[-]
Br[-]
BrO3[-]
BrO4[-]
Br (FACT/FACTSAGE)
Br (SUPCRT/FLASK-AQ)
Br (LLNL/GWB)
Br (JNC-TDB/GWB)
Br[-]
Br[-]
Br2(l)
BrO3[-]
Figure 21: Eh-pH diagrams of the system Br-O-H.
Br = 10
−10
, 298.15K, 10
5
Pa.
49
Table 13: List of C species (1)
FACT
SUPCRT
LLNL
JNC-TDB
CH
4
(aq), C
2
H
2
(aq),
C
2
H
4
(aq), C
2
H
6
(aq),
CO(aq), CO
2
(aq),
CO
3
[2-], C
2
O
4
[2-],
CH
3
OH(aq), C
2
H
5
O[-],
CH
3
CH
2
OH(aq),
HCOO[-], HCOOH(aq),
CH
3
COO[-],
CH
3
COOH(aq), HCO
3
[-
], HC
2
O
4
[-], C(s),
C(s2)
CH
4
(aq,Methan), C
2
H
2
(aq,Ethyne),
C
2
H
4
(aq,Ethylene),
C
2
H
6
(aq,Ethane),
CO(aq), CO
2
(aq),
CO
3
[2-], C
2
O
4
[2-]
(Oxalate),
CH
3
OH(aq,Methanol),
C
2
H
5
OH(aq,Ethanol),
HCO
2
[-](Formate),
H
2
CO
2
(aq, Formic-
acid), C
2
H
3
O
2
[-]
(Acetate),
C
2
H
4
O
2
(aq,Acetic-
acid), HCO
3
[-],
C
2
HO
4
[-](H-
Oxalate), C
4
H
9
OH
(aq,1-Butanol),
C
4
H
8
(aq,1-Butene),
C
4
H
6
(aq,1-Butyne),
C
7
H
15
OH
(aq,1-Heptanol),
C
7
H
14
(aq,1-Heptene),
C
7
H
12
(aq,1-Heptyne),
C
6
H
13
OH(aq,1-
Hexanol), C
6
H
12
(aq,
1-Hexene), C
6
H
10
(aq,
1-Hexyne),
C
8
H
17
OH(aq,1-
Octanol), C
8
H
16
(aq,
1-Octene), C
8
H
14
(aq,
1-Octyne),
C
5
H
11
OH(aq,1-
Pentanol), C
5
H
10
(aq,
1-Pentene), C
5
H
8
(aq,
1-Pentyne),
C
3
H
7
OH(aq,1-
Propanol), C
3
H
6
(aq,
1-Propene), C
3
H
4
(aq,
1-Propyne),
C
4
H
8
O(aq,2-
Butanone), C
7
H
14
O
(aq,2-Heptanone),
C
6
H
12
O(aq,2-
Hexanone), C
4
H
7
O
3
[-
](2-
Hydroxybutanoate),
C
4
H
8
O
3
(aq,2-
Hydroxybutanoic),
C
10
H
19
O
3
[-]
(2-
Hydroxydecanoate),
C
10
H
20
O
3
(aq,2-
Hydroxydecanoic),
C
7
H
13
O
3
[-](2-
Hydroxyheptanoate),
C
7
H
14
O
3
(aq,2-
Hydroxyheptanoic),
C
6
H
11
O
3
[-](2-
Hydroxyhexanoate),
C
6
H
12
O
3
(aq,2-
Hydroxyhexanoic),
C
9
H
17
O
3
[-](2-
Hydroxynonanoate),
C
9
H
18
O
3
(aq,2-
Hydroxynonanoic),
HCO
3
[-], (O-
phth)[2-], CH
3
COO[-
], CH
4
(aq),
CO
2
(aq), CO
3
[2-],
H(O-phth)[-], H
2
(O-
phth), HCH
3
COO,
Graphite, O-phth
acid(c), CH
4
(g),
CO
2
(g)
CO
3
[2-], CH
4
(aq),
HCO
3
[-], CO
2
(aq),
C(c), CH
4
(g), C(g),
CO(g), CO
2
(g)
50
Table 14: List of C species (2)
C (CONTINUED)
FACT
SUPCRT
LLNL
JNC-TDB
C
8
H
15
O
3
[-](2-
Hydroxyoctanoate),
C
8
H
16
O
3
(aq,2-
Hydroxyoctanoic),
C
5
H
9
O
3
[-](2-
Hydroxypentanoate),
C
5
H
10
O
3
(aq,2-
Hydroxypentanoic),
C
8
H
16
O(aq,2-
Octanone),
C
5
H
10
O(aq,2-
Pentanone), C
3
H
6
O
(aq,Acetone),
C
6
H
8
O
4
[2-]
(Adipate), C
6
H
10
O
4
(aq,Adipic-acid),
C
9
H
16
O
4
(aq,Azelaic-
acid),
C
9
H
14
O
4
[2-]
(Azelate), C
6
H
6
(aq,
Benzene), C
7
H
5
O
2
[-]
(Benzoate),
C
7
H
6
O
2
(aq,Benzoic-
acid), C
4
H
10
(aq,
Butane), C
4
H
8
O
2
(aq,
Butanoic-acid),
C
6
H
4
OHCH
3
(aq,o-
Cresol),
C
6
H
4
OHCH
3
(aq,m-
Cresol),
C
6
H
4
OHCH
3
(aq,p-
Cresol), C
10
H
19
O
2
[-]
(Decanoate),
C
10
H
20
O
2
(aq,Decanoic-
acid),
C
6
H
3
OHCH
3
CH
3
(aq,
2-3DMP),
C
6
H
3
OHCH
3
CH
3
(aq,
2-4DMP),
C
6
H
3
OHCH
3
CH
3
(aq,
2-5DMP),
C
6
H
3
OHCH
3
CH
3
(aq,
2-6DMP),
C
6
H
3
OHCH
3
CH
3
(aq,
3-4DMP),
C
6
H
3
OHCH
3
CH
3
(aq,
3-5DMP),
C
12
H
23
O
2
[-]
(Dodecanoate),
C
12
H
24
O
2
(aq,Dodecanoic-
acid),
CH
3
COOCH
2
CH
3
(aq,
Ethylacetate),
C
6
H
5
C
2
H
5
(aq,
Ethylbenzene),
C
5
H
6
O
4
[2-
](Glutarate), C
5
H
8
O
4
(aq,Glutaric-acid),
C
2
H
3
O
3
[-
](Glycolate), C
2
H
4
O
3
(aq,Glycolic-acid),
C
6
H
9
O
4
[-](H-
Adipate), C
9
H
15
O
4
[-]
(H-Azelate),
51
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
CO2(aq)
HCO3[-]
CO3[2-]
CH4(aq)
H-SUCCINATE(aq)
HEPTANOATE(aq)
CO2(aq)
HCO3[-]
CO3[2-]
CH4(aq)
C (FACT/FACTSAGE)
C (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
C (LLNL/GWB)
C (JNC-TDB/GWB)
HCO3[-]
CH4(aq)
CO2(aq)
CO3[2-]
CO3[2-]
CH4(aq)
HCO3[-]
CO2(aq)
Figure 22: Eh-pH diagrams of the system C-O-H (1).
C = 10
−10
, 298.15K, 10
5
Pa.
52
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H2CO3(aq)
HCO3[-]
CO3[2-]
CH4(aq)
C (HATCHES/FLASK-AQ)
Figure 23: Eh-pH diagrams of the system C-O-H (2).
C = 10
−10
, 298.15K, 10
5
Pa.
53
54
Table 15: List of Ca species
FACT
SUPCRT
LLNL
JNC-TDB
Ca[2+], CaOH[+],
Ca(s), Ca(s2),
CaH
2
(s), CaO
2
(s),
Ca(OH)
2
(s), CaO(s)
Ca[2+], CaOH[+],
CaO(Lime)
Ca[2+], CaOH[+],
Ca(OH)
2
(c), Lime,
Portlandite
Ca[2+], CaOH[+],
CaO(s, Lime_qu),
Ca(c), CaO(c),
Ca(g)
HATCHES
Ca[2+], Ca(OH)[+],
Ca(OH)
2
, CaO
Remarks
JNC-TDB: Detailed description of Lime_qu is not given, it may be lime quenched?
55
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ca[2+]
CaOH[+]
CaO2(s)
Ca[2+]
CaOH[+]
Ca (FACT/FACTSAGE)
Ca (SUPCRT/FLASK-AQ)
Ca (LLNL/GWB)
Ca (JNC-TDB/GWB)
Ca[2+]
CaOH[+]
Ca[2+]
CaOH[+]
Figure 24: Eh-pH diagrams of the system Ca-O-H (1).
Ca = 10
−10
, 298.15K, 10
5
Pa.
56
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ca(OH)[+]
Ca[2+]
Ca (HATCHES/FLASK-AQ)
Figure 25: Eh-pH diagrams of the system Ca-O-H (2).
Ca = 10
−10
, 298.15K, 10
5
Pa.
57
58
Table 16: List of Cd species
FACT
SUPCRT
LLNL
JNC-TDB
Cd[2+], CdO
2
[2-],
CdOH[+], HCdO
2
[-],
Cd(OH)
2
(aq), Cd(s),
CdO(s), Cd(OH)
2
(s)
Cd[2+], CdO
2
[2-],
CdOH[+], HCdO
2
[-],
CdO(aq)
HATCHES
Cd[2+],
Cd(OH)
2
(aq),
Cd(OH)
3
[-],
Cd(OH)
4
[2-],
Cd
2
OH[3+],
Cd
4
(OH)
4
[4+],
CdOH[+], Cd(OH)
2
59
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cd[2+]
CdO(aq)
CdOH[+]
HCdO2[-]
Cd[2+]
Cd(s)
CdOH[+]
Cd(OH)2(aq)
Cd (FACT/FACTSAGE)
Cd (SUPCRT/FLASK-AQ)
HCdO2[-]
CdO2[2-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cd (LLNL/GWB)
Cd (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 26: Eh-pH diagrams of the system Cd-O-H (1).
Cd = 10
−10
, 298.15K, 10
5
Pa.
60
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cd[2+]
Cd(OH)[+]
Cd(OH)2(aq)
Cd(OH)3[-]
Cd (HATCHES/FLASK-AQ)
Figure 27: Eh-pH diagrams of the system Cd-O-H (2).
Cd = 10
−10
, 298.15K, 10
5
Pa.
61
62
Table 17: List of Ce species
FACT
SUPCRT
LLNL
JNC-TDB
Ce[3+], Ce[4+],
Ce(s), Ce(s2),
CeH
2
(s), CeO
2
(s),
Ce
2
O
3
(s), Ce
6
O
11
(s),
Ce
18
O
31
(s)
Ce[3+], Ce[4+],
Ce[2+], CeOH[2+],
CeO[+], CeO
2
H (aq),
CeO
2
[-]
HATCHES
Ce[3+],
Ce
2
(OH)
2
[4+],
Ce
3
(OH)
5
[4+],
CeOH[2+], Ce(OH)
3
,
Ce
2
O
3
63
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ce[3+]
CeO2(s)
Ce (FACT/FACTSAGE)
Ce (SUPCRT/FLASK-AQ)
Ce (LLNL/GWB)
Ce (JNC-TDB/GWB)
Ce[3+]
CeO[+]
CeO2H(aq)
CeO2[-]
NO DATA
NO DATA
Figure 28: Eh-pH diagrams of the system Ce-O-H (1).
Ce = 10
−10
, 298.15K, 10
5
Pa.
64
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ce(OH)3(s)
Ce[3+]
CeOH[2+]
Ce (HATCHES/FLASK-AQ)
Figure 29: Eh-pH diagrams of the system Ce-O-H (2).
Ce = 10
−10
, 298.15K, 10
5
Pa.
65
Table 18: List of Cl species
FACT
SUPCRT
LLNL
JNC-TDB
Cl
2
(aq), Cl
3
[-],
ClO
2
(aq), Cl[-],
ClO[-], ClO
2
[-],
ClO
3
[-], ClO
4
[-],
HOCl(aq), HClO
2
(aq)
Cl[-], ClO[-],
ClO
2
[-], ClO
3
[-],
ClO
4
[-], HClO(aq),
HClO
2
(aq), HCl(aq)
Cl[-], ClO
4
[-],
HCl(aq)
Cl[-], ClO[-],
ClO
2
[-], ClO
3
[-],
ClO
4
[-], HClO(aq),
HClO
2
(aq), Cl(g),
Cl
2
(g), HCl(g)
66
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cl (FACT/FACTSAGE)
Cl (SUPCRT/FLASK-AQ)
Cl[-]
ClO4[-]
Cl[-]
ClO4[-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cl (LLNL/GWB)
Cl (JNC-TDB/GWB)
Cl[-]
ClO4[-]
Cl[-]
ClO4[-]
Figure 30: Eh-pH diagrams of the system Cl-O-H.
Cl = 10
−10
, 298.15K, 10
5
Pa.
67
68
Table 19: List of Cm species
FACT
SUPCRT
LLNL
JNC-TDB
Cm[3+], CmOH[2+],
Cm(OH)
2
[+],
Cm(OH)
3
(aq),
Cm(OH)
3
(am),
Cm(OH)
3
(c)
HATCHES
Cm[3+], Cm[4+],
Cm(OH)[2+],
Cm(OH)
2
[+],
Cm(OH)
3
, Cm
2
O
3
, CmO
2
69
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cm (FACT/FACTSAGE)
Cm (LLNL/GWB)
Cm (SUPCRT/FLASK-AQ)
Cm (JNC-TDB/GWB)
Cm[3+]
CmOH[2+]
Cm(OH)2[+]
Cm(OH)3(c)
NO DATA
NO DATA
NO DATA
Figure 31: Eh-pH diagrams of the system Cm-O-H (1).
Cm = 10
−10
, 298.15K, 10
5
Pa.
70
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cm[3+]
Cm(OH)2[+]
CmO2(s)
Cm(OH)3(s)
Cm(OH)[2+]
Cm (HATCHES/FLASK-AQ)
Figure 32: Eh-pH diagrams of the system Cm-O-H (2).
Cm = 10
−10
, 298.15K, 10
5
Pa.
71
72
Table 20: List of Co species
FACT
SUPCRT
LLNL
JNC-TDB
Co[2+], Co[3+],
HCoO
2
[-],
Co(OH)
2
(aq), Co(s),
Co(s2), CoO(s),
Co
3
O
4
(s), Co(OH)
2
(s)
Co[2+], Co[3+],
HCoO
2
[-], CoO(aq),
CoOH[+], CoO2[2-],
CoOH[2+]
Co[2+], Co[3+],
Co(OH)
2
(aq),
Co(OH)
3
[-],
Co(OH)
4
[2-],
Co
2
(OH)
3
[+],
Co
4
(OH)
4
[4+],
CoOH[+], HCoO
2
[-],
Co(OH)
2
(s,pink),
Co
3
O
4
, CoO
Co[2+], CoO(s,
COBALTO2)
HATCHES
Co[2+], Co[3+],
Co(OH)
2
(aq),
Co(OH)
3
[-],
Co(OH)
4
[2-],
Co
2
OH[3+],
Co
4
(OH)
4
[4+],
CoOH[+], Co(OH)
2
,
Co
3
O
4
, CoO
73
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Co(OH)2(aq)
Co[2+]
CoO(aq)
HCoO2[-]
Co (FACT/FACTSAGE)
Co (SUPCRT/FLASK-AQ)
Co (LLNL/GWB)
Co (JNC-TDB/GWB)
Co[2+]
HCoO2[-]
Co3O4(s)
Co[2+]
COBALTO2(s)
Figure 33: Eh-pH diagrams of the system Co-O-H (1).
Co = 10
−10
, 298.15K, 10
5
Pa.
74
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Co[2+]
Co3O4(s)
Co(OH)2(aq)
Co(OH)3[-]
Co (HATCHES/FLASK-AQ)
Figure 34: Eh-pH diagrams of the system Co-O-H (2).
Co = 10
−10
, 298.15K, 10
5
Pa.
75
76
Table 21: List of Cr species
FACT
SUPCRT
LLNL
JNC-TDB
Cr[2+], Cr[3+],
CrO
4
[2-], Cr
2
O
7
[2-],
CrOH[2+], HCrO
4
[-],
Cr(s), CrO
2
(s),
CrO
3
(s), Cr
2
O
3
(s),
Cr
3
O
4
(s), Cr
5
O
12
(s),
Cr
8
O
21
(s)
Cr[2+], Cr[3+],
CrO
4
[2-], Cr
2
O
7
[2-],
CrOH[2+], HCrO
4
[-],
HCrO
2
(aq), CrO
2
[-],
CrO[+]
Cr[3+], Cr[2+],
CrO
4
[2-], CrO
4
[3-],
Cr(OH)
2
[+],
Cr(OH)
3
(aq),
Cr(OH)
4
[-],
Cr
2
(OH)
2
[4+],
Cr
2
O
7
[2-],
Cr
3
(OH)
4
[5+],
CrOH[2+],
H
2
CrO
4
(aq), HCrO
4
[-
], Cr
2
O
3
(s),
CrO
2
(s), CrO
3
(s)
HATCHES
Cr[3+], Cr[2+],
CrO
4
[2-],
Cr(OH)
2
[+],
Cr(OH)
3
(aq),
Cr(OH)
4
[-],
Cr
2
(OH)
2
[4+],
Cr
2
O
7
[2-],
Cr
3
(OH)
4
[4+],
CrOH[2+],
H
2
CrO
4
(aq), HCrO
4
[-
], Cr(OH)
3
, Cr
2
O
3
,
CrO
2
77
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cr (FACT/FACTSAGE)
Cr (SUPCRT/FLASK-AQ)
Cr[3+]
HCrO4[-]
CrO4[2-]
CrO2[-]
CrOH[2+]
CrO[+]
HCrO2(aq)
Cr[2+]
Cr[3+]
HCrO4[-]
CrOH[2+]
Cr2O3(s)
CrO4[2-]
Cr[2+]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cr (LLNL/GWB)
Cr (JNC-TDB/GWB)
Cr[3+]
Cr[2+]
CrO4[2-]
CrO4[3-]
Cr(OH)4[-]
CrOH[2+]
HCrO4[-]
Cr2O3(s)
NO DATA
Figure 35: Eh-pH diagrams of the system Cr-O-H (1).
Cr = 10
−10
, 298.15K, 10
5
Pa.
78
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
CrO4[2-]
HCrO4[-]
Cr[3+]
Cr2O3(s)
Cr[2+]
Cr (HATCHES/FLASK-AQ)
Figure 36: Eh-pH diagrams of the system Cr-O-H (2).
Cr = 10
−10
, 298.15K, 10
5
Pa.
79
80
Table 22: List of Cs species
FACT
SUPCRT
LLNL
JNC-TDB
Cs[+], Cs(s),
CsO
2
(s), Cs
2
O(s),
Cs
2
O
3
(s), CsOH(s),
CsOH(s2), CsOH(s3)
Cs[+], CsOH(aq)
Cs[+]
Cs[+], Cs(c),
Cs
2
O(s), CsOH(s),
Cs(g)
HATCHES
Cs[+], CsO, CsOH
81
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cs[+]
CsO2(s)
Cs (FACT/FACTSAGE)
Cs (SUPCRT/FLASK-AQ)
Cs (LLNL/GWB)
Cs (JNC-TDB/GWB)
Cs[+]
Cs[+]
Cs[+]
Figure 37: Eh-pH diagrams of the system Cs-O-H (1).
Cs = 10
−10
, 298.15K, 10
5
Pa.
82
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cs (HATCHES/FLASK-AQ)
Cs[+]
Figure 38: Eh-pH diagrams of the system Cs-O-H (2).
Cs = 10
−10
, 298.15K, 10
5
Pa.
83
84
Table 23: List of Cu species
FACT
SUPCRT
LLNL
JNC-TDB
Cu[+], Cu[2+],
CuO
2
[2-], HCuO
2
[-],
Cu(OH)
2
(s), Cu (s),
CuO(s), Cu
2
O(s)
Cu[+], Cu[2+],
CuO
2
[2-], HCuO
2
[-],
CuOH[+], CuO(aq),
Cu(Native Copper),
CuO(Tenorite), Cu
2
O
(Cuprite)
Cu[+], Cu[2+],
CuOH[+], Copper,
Cuprite, Tenorite
HATCHES
Cu[2+], Cu[+],
Cu(OH)
4
[2-],
Cu
2
(OH)
2
[2+],
Copper, Cuprite,
Tenorite
85
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cu (FACT/FACTSAGE)
Cu (SUPCRT/FLASK-AQ)
Cu(s)
Cu[2+]
Cu[+]
CuO(aq)
Cuprite
HCuO2[-]
CuO2[2-]
Cu[2+]
Cu[+]
Cu(OH)2(s)
Cu(s)
Cu2O(s)
HCuO2[-]
CuO2[2-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cu (LLNL/GWB)
Cu (JNC-TDB/GWB)
Cu[+]
Cu[2+]
CuOH[+]
Copper
Cuprite
Tenorite
NO DATA
Figure 39: Eh-pH diagrams of the system Cu-O-H (1).
Cu = 10
−10
, 298.15K, 10
5
Pa.
86
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Cu[2+]
Cu[+]
Cu(OH)4[2-]
Tenorite
Cuprite
Copper
Cu (HATCHES/FLASK-AQ)
Figure 40: Eh-pH diagrams of the system Cu-O-H (2).
Cu = 10
−10
, 298.15K, 10
5
Pa.
87
Table 24: List of Dy species
FACT
SUPCRT
LLNL
JNC-TDB
Dy[3+], Dy(s),
Dy(s2), Dy
2
O
3
(s)
Dy[3+], Dy[2+],
Dy[4+], DyOH[2+],
DyO[+], DyO
2
H(aq),
DyO
2
[-]
88
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Dy[3+]
Dy2O3(s)
Dy (FACT/FACTSAGE)
Dy (SUPCRT/FLASK-AQ)
Dy (LLNL/GWB)
Dy (JNC-TDB/GWB)
Dy[3+]
DyOH[2+]
DyO[+]
DyO2[-]
NO DATA
NO DATA
Figure 41: Eh-pH diagrams of the system Dy-O-H.
Dy = 10
−10
, 298.15K, 10
5
Pa.
89
Table 25: List of Er species
FACT
SUPCRT
LLNL
JNC-TDB
Er[3+], Er(s),
Er
2
O
3
(s), Er
2
O
3
(s2)
Er[3+], Er[2+],
Er[4+], ErOH[2+],
ErO[+], ErO
2
H(aq),
ErO
2
[-]
90
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Er (FACT/FACTSAGE)
Er (SUPCRT/FLASK-AQ)
Er[3+]
ErOH[2+]
ErO[+]
ErO2[-]
Er[3+]
Er2O3(s)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Er (LLNL/GWB)
Er (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 42: Eh-pH diagrams of the system Er-O-H.
Er = 10
−10
, 298.15K, 10
5
Pa.
91
92
Table 26: List of Eu species
FACT
SUPCRT
LLNL
JNC-TDB
Eu[2+], Eu[3+],
Eu(s), EuH
2
(s),
EuO(s), Eu
2
O
3
(s),
Eu
2
O
3
(s2), Eu
3
O
4
(s),
EuO
3
H
3
(s)
Eu[2+], Eu[3+],
Eu[4+], EuOH[2+],
EuO[+], EuO
2
H(aq),
EuO
2
[-]
Eu[3+], Eu[2+],
Eu(OH)
2
[+],
EuOH[2+], Eu(s),
Eu(OH)
3
(s),
Eu
2
O
3
(cubic),
Eu
2
O
3
(monoclinic),
Eu
3
O
4
(s), EuO(s)
HATCHES
Eu[3+], Eu(OH)[2+],
Eu, Eu(OH)
3
,
Eu
2
O
3
(cubic),
Eu
2
O
3
(monoclinic),
Eu
3
O
4
, EuO
93
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Eu[2+]
Eu[3+]
EuO3H3(s)
Eu (FACT/FACTSAGE)
Eu (SUPCRT/FLASK-AQ)
Eu (LLNL/GWB)
Eu (JNC-TDB/GWB)
Eu[3+]
Eu[2+]
EuO2[-]
EuOH[2+]
EuO[+]
Eu[3+]
Eu[2+]
Eu(OH)2[+]
Eu(OH)3(s)
NO DATA
Figure 43: Eh-pH diagrams of the system Eu-O-H (1).
Eu = 10
−10
, 298.15K, 10
5
Pa.
94
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Eu[3+]
Eu(OH)[2+]
Eu(OH)3(s)
Eu (HATCHES/FLASK-AQ)
Figure 44: Eh-pH diagrams of the system Eu-O-H (2).
Eu = 10
−10
, 298.15K, 10
5
Pa.
95
96
Table 27: List of F species
FACT
SUPCRT
LLNL
JNC-TDB
F[-], HF(aq), HF
2
[-] F[-], HF(aq), HF
2
[-] F[-], H
2
F
2
, HF,
HF
2
[-]
F-, HF(aq), HF
2
[-],
F(g), F
2
(g), HF(g)
HATCHES
F[-], HF(aq), HF
2
[-]
97
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
F (FACT/FACTSAGE)
F (SUPCRT/FLASK-AQ)
HF(aq)
F[-]
HF(aq)
F[-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
F (LLNL/GWB)
F (JNC-TDB/GWB)
F[-]
HF
F[-]
HF(aq)
Figure 45: Eh-pH diagrams of the system F-O-H (1).
F = 10
−10
, 298.15K, 10
5
Pa.
98
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
HF(aq)
F[-]
F (HATCHES/FLASK-AQ)
Figure 46: Eh-pH diagrams of the system F-O-H (2).
F = 10
−10
, 298.15K, 10
5
Pa.
99
100
Table 28: List of Fe species
FACT
SUPCRT
LLNL
JNC-TDB
Fe[2+], Fe[3+],
FeOH[+], FeOH[2+],
HFeO
2
[-],
Fe(OH)
2
[+],FeO
2
[2-
], Fe(OH)
3
(aq),
Fe
2
(OH)
2
[4+],
Fe(s), Fe(s2),
Fe
2
O
3
(s2),
Fe
2
O
3
(s3),
Fe
3
O
4
(s2),
Fe
3
O
4
(s3),
Fe
3
O
4
(s4),
Fe(OH)
2
(s),
Fe(OH)
3
(s),
Fe
2
O
3
(H
2
O)(s), FeO
(s), Fe
2
O
3
(s),
Fe
3
O
4
(s)
HFeO
2
(aq), FeO
2
[-],
FeO(aq), Fe[2+],
Fe[3+], FeOH[+],
FeOH[2+], HFeO
2
[-],
FeO[+], FeO
(Ferrous-oxide),
Fe
2
O
3
(Hematite),
Fe
3
O
4
(Magnetite)
Fe[2+], Fe[3+],
Fe(OH)
2
(aq),
Fe(OH)
2
[+],
Fe(OH)
3
(aq),
Fe(OH)
3
[-],
Fe(OH)
4
[-],
Fe
2
(OH)
2
[4+],
Fe
3
(OH)
4
[5+],
FeOH[+],
FeOH[2+],
Fe(OH)
2
(ppd),
Fe(OH)
3
(ppd),
FeO(c)
Goethite,
Hematite,
Magnetite, Wustite
Fe[2+], Fe[3+],
FeOH[2+],
Fe(OH)
2
[+],
Fe(OH)
3
(aq),
FeOH
4
[-],
Fe
2
(OH)
2
[4+],
Fe
3
(OH)
4
[5+],
FeOH[+],
Fe(OH)
2
(aq),
Fe(OH)
3
[-],
Fe(OH)
3
(a)
Hematite,
Magnetite,
Goethite
HATCHES
Fe[2+], Fe[3+],
Fe(OH)[+],
Fe(OH)
2
(aq),
Fe(OH)
2
[+],
Fe(OH)
3
(aq),
Fe(OH)
3
[-],
Fe(OH)
4
[-],
Fe(OH)
4
[2-],
Fe
2
(OH)
2
[4+],
Fe
3
(OH)
4
[5+],
FeOH[2+], Fe(OH)
2
,
Fe(OH)
3
, FeO(c),
Goethite,
Hematite,
Magnetite, Wustite
101
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Fe[3+]
FeOH[2+]
Fe[2+]
Fe2O3(s)
Fe(s)
FeOH[+]
Fe3O4(s)
HFeO2[-]
Fe (FACT/FACTSAGE)
Fe (SUPCRT/FLASK-AQ)
Fe[3+] FeOH[2+]
FeO[+]
Fe2O3(s)
FeO2[-]
Fe[2+]
FeOH[+]
HFeO2[-]
Fe (LLNL/GWB)
Fe (JNC-TDB/GWB)
Fe[2+]
Fe[3+]
Fe(OH)2[+]
Fe(OH)4[-]
FeOH[+]
FeOH[2+]
FeO(c)
Hematite
Magnetite
Fe(OH)3[-]
Fe[2+]
Fe[3+]
FeOH[2+]
FeOH4[-]
FeOH[+]
FeOH3[-]
Hematite
Magnetite
Figure 47: Eh-pH diagrams of the system Fe-O-H (1).
Fe = 10
−10
, 298.15K, 10
5
Pa.
102
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Fe[2+]
Fe[3+]
Hematite
Fe(OH)4[-]
Fe(OH)3[-]
Magnetite
FeOH[2+]
Fe(OH)2[+]
Fe (HATCHES/FLASK-AQ)
Figure 48: Eh-pH diagrams of the system Fe-O-H (2).
Fe = 10
−10
, 298.15K, 10
5
Pa.
103
Table 29: List of Fr species
FACT
SUPCRT
LLNL
JNC-TDB
Fr[+]
104
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Fr[+]
NO DATA
Fr (FACT/FACTSAGE)
Fr (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
NO DATA
Fr (LLNL/GWB)
Fr (JNC-TDB/GWB)
NO DATA
Figure 49: Eh-pH diagrams of the system Fr-O-H.
Fr = 10
−10
, 298.15K, 10
5
Pa.
105
Table 30: List of Ga species
FACT
SUPCRT
LLNL
JNC-TDB
Ga[3+], GaOH[2+],
Ga(OH)
2
[+], H
2
GaO
3
[-
],Ga[2+], GaO
3
[3-],
HGaO
2
[2-], Ga(s),
Ga
2
O
3
(s), Ga(OH)
3
(s)
Ga[3+], GaOH[2+],
GaO[+], GaO
2
[-],
HGaO
2
(aq)
106
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
HGaO2[2-]
Ga[3+] GaOH[2+]
Ga(OH)2[+]
Ga2O3(s) H2GaO3[-]
GaO3[3-]
Ga[3+]
GaOH[2+]
GaO[+]
HGaO2(aq)
GaO2[-]
Ga (FACT/FACTSAGE)
Ga (SUPCRT/FLASK-AQ)
Ga (LLNL/GWB)
Ga (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 50: Eh-pH diagrams of the system Ga-O-H.
Ga = 10
−10
, 298.15K, 10
5
Pa.
107
Table 31: List of Gd species
FACT
SUPCRT
LLNL
JNC-TDB
Gd[3+], Gd(s),
Gd(s2), Gd
2
O
3
(s)
Gd[3+], Gd[4+],
Gd[2+], GdOH[2+],
GdO[+], GdO
2
H(aq),
GdO
2
[-]
108
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Gd[3+]
GdOH[2+]
GdO[+]
GdO2H(aq)
GdO2[-]
Gd[3+]
Gd2O3(s)
Gd (FACT/FACTSAGE)
Gd (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Gd (LLNL/GWB)
Gd (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 51: Eh-pH diagrams of the system Gd-O-H.
Gd = 10
−10
, 298.15K, 10
5
Pa.
109
Table 32: List of Ge species
FACT
SUPCRT
LLNL
JNC-TDB
HGeO
3
[-], Ge(s),
GeO(s), GeO(s2),
GeO
2
(s), GeO
2
(s2)
110
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ge(s)
HGeO3[-]
NO DATA
Ge (FACT/FACTSAGE)
Ge (SUPCRT/FLASK-AQ)
Ge (LLNL/GWB)
Ge (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 52: Eh-pH diagrams of the system Ge-O-H.
Ge = 10
−10
, 298.15K, 10
5
Pa.
111
Table 33: List of Hf species
FACT
SUPCRT
LLNL
JNC-TDB
Hf(s), Hf(s2),
HfO
2
(s), HfO
2
(s2)
Hf[4+], HfOH[3+],
HfO[2+], HHfO
2
[+],
HfO
2
(aq), HHfO
3
[-]
112
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
HHfO3[-]
HfO2(aq)
HHfO2[-]
HfO[2+]
HfOH[+3]
Hf[4+]
Hf (FACT/FACTSAGE)
Hf (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Hf (LLNL/GWB)
Hf (JNC-TDB/GWB)
NO DATA
NO DATA
NO AQUEOUS SPECIES DATA
Figure 53: Eh-pH diagrams of the system Hf-O-H.
Hf = 10
−10
, 298.15K, 10
5
Pa.
113
114
Table 34: List of Hg species
FACT
SUPCRT
LLNL
JNC-TDB
Hg[2+], Hg
2
[2+],
HgOH[+], HHgO
2
[-],
Hg(OH)
2
, Hg(aq),
HgO(s)
Hg[2+], Hg
2
[2+],
HgOH[+], HHgO
2
[-],
HgO(aq),
Hg(Quicksilver)
Hg[2+], Hg
2
[2+],
Quicksilver
HATCHES
Hg[2+],
Hg(OH)
2
(aq),
Hg(OH)
3
[-],
Hg
2
OH[3+],
Hg
3
(OH)
3
[3+],
HgOH[+], HgO,
Quicksilver
115
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Hg(aq)
Hg(OH)2(aq)
Hg[2+]
Hg(s)
HgO(aq)
Hg[2+]
Hg2[2+]
Hg (FACT/FACTSAGE)
Hg (SUPCRT/FLASK-AQ)
Hg (LLNL/GWB)
Hg (JNC-TDB/GWB)
Hg[2+]
Hg2[2+]
Quicksilver
NO DATA
Figure 54: Eh-pH diagrams of the system Hg-O-H (1).
Hg = 10
−10
, 298.15K, 10
5
Pa.
116
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Hg(OH)2(aq)
Hg[2+]
Quicksilver
Hg (HATCHES/FLASK-AQ)
Figure 55: Eh-pH diagrams of the system Hg-O-H (2).
Hg = 10
−10
, 298.15K, 10
5
Pa.
117
Table 35: List of Ho species
FACT
SUPCRT
LLNL
JNC-TDB
Ho[3+], Ho(s) ,
Ho(s2), Ho
2
O
3
(s),
Ho
2
O
3
(s2)
Ho[3+], Ho[4+],
Ho[2+], HoOH[2+],
HoO[+], HoO
2
H(aq),
HoO
2
[-]
118
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ho[3+]
HoO[+]
HoOH[2+]
HoO2H(aq)
Ho2[-]
Ho[3+]
Ho2O3(s)
Ho (FACT/FACTSAGE)
Ho (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ho (LLNL/GWB)
Ho (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 56: Eh-pH diagrams of the system Ho-O-H.
Ho = 10
−10
, 298.15K, 10
5
Pa.
119
120
Table 36: List of I species
FACT
SUPCRT
LLNL
JNC-TDB
I[-], I
3
[-], IO[-],
IO
3
[-], HIO(aq),
HIO
3
(aq), I
2
(aq),
H
2
OI[+], I
2
OH[-],
I
2
(s)
I[-], I
3
[-], IO[-],
IO
3
[-], HIO(aq),
HIO
3
(aq), IO
4
[-]
I[-]
I[-], IO
3
[-],
HIO
3
(aq), I
3
[-],
IO[-], IO
4
[-],
I
2
O[2-], HIO(aq),
I
2
OH[-],I
2
(aq),
HI(aq), H
2
OI[-],
I
2
(s), I
2
(c), I(g),
I
2
(g), HI(g)
HATCHES
I[-], IO
3
[-],
H
2
IO[+], HI(aq),
HIO(aq), HIO
3
(aq),
I
2
(aq), I
2
O[2-],
I
2
OH[-], I
3
[-],
IO[-], IO
4
[-], I
2
Remarks
JNC-TDB: I
2
(s) is originally given as I
2
in the database file, but its detailed
description is not given. Then (s) is appended to I
2
to avoid confusion with
I
2
(c).
121
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
IO3[-]
I[-]
I2OH[-]
H2OI[+]
HIO3(aq)
I[-]
IO3[-]
IO4[-]
HIO(aq)
HIO3(aq)
I (FACT/FACTSAGE)
I (SUPCRT/FLASK-AQ)
I (LLNL/GWB)
I (JNC-TDB/GWB)
I[-]
I[-]
IO3[-]
HIO3(aq)
IO4[-]
HIO(aq)
I2OH[-]
I2(aq)
Figure 57: Eh-pH diagrams of the system I-O-H (1).
I = 10
−10
, 298.15K, 10
5
Pa.
122
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
IO4[-]
IO3[-]
I2OH[-]
I[-]
H2IO[+]
HIO3(aq)
HIO(aq)
I (HATCHES/FLASK-AQ)
Figure 58: Eh-pH diagrams of the system I-O-H (2).
I = 10
−10
, 298.15K, 10
5
Pa.
123
Table 37: List of In species
FACT
SUPCRT
LLNL
JNC-TDB
In[3+], InOH[2+],
In(OH)
2
[+], In[+],
In[2+], In(s),
In
2
O
3
(s), In
2
O
3
(s2)
In[3+], InOH[2+],
InO[+], HInO
2
(aq),
InO
2
[-]
124
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
In[3+]
InO[+]
HInO2(aq)
InO2[-]
In[3+]
InOH[2+]
In(OH)2[+]
In2O3(s)
In[+]
In(s)
In (FACT/FACTSAGE)
In (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
In (LLNL/GWB)
In (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 59: Eh-pH diagrams of the system In-O-H.
In = 10
−10
, 298.15K, 10
5
Pa.
125
126
Table 38: List of K species
FACT
SUPCRT
LLNL
JNC-TDB
K[+], K(s), KH(s),
KO
2
(s), K
2
O(s),
K
2
O
2
(s), KOH(s),
KOH(s2)
K[+], KOH(aq), K
2
O
(Potassium-oxide)
K[+], KOH(aq)
K[+], K(c), K(g)
HATCHES
K[+], KOH
127
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
K[+]
K[+]
KO2(s)
K (FACT/FACTSAGE)
K (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
K (LLNL/GWB)
K (JNC-TDB/GWB)
K[+]
K[+]
Figure 60: Eh-pH diagrams of the system K-O-H (1).
K = 10
−10
, 298.15K, 10
5
Pa.
128
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
K[+]
K (HATCHES/FLASK-AQ)
Figure 61: Eh-pH diagrams of the system K-O-H (2).
K = 10
−10
, 298.15K, 10
5
Pa.
129
130
Table 39: List of La species
FACT
SUPCRT
LLNL
JNC-TDB
La[3+], La(s),
La(s2), La(s3),
LaH
2
(s), La
2
O
3
(s)
La[3+], La[2+],
LaOH[2+], LaO[+],
LaO
2
H(aq), LaO
2
[-]
HATCHES
La[3+], La
2
OH[5+],
La
5
(OH)
9
[6+],
LaOH[2+], La(OH)
3
131
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
La[3+]
La[3+]
LaOH[2+]
LaO[+]
LaO2H(aq)
LaO2[-]
La (FACT/FACTSAGE)
La (SUPCRT/FLASK-AQ)
La (LLNL/GWB)
La (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 62: Eh-pH diagrams of the system La-O-H (1).
La = 10
−10
, 298.15K, 10
5
Pa.
132
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
La[3+]
LaOH[2+]
La(OH)3(s)
La (HATCHES/FLASK-AQ)
Figure 63: Eh-pH diagrams of the system La-O-H (2).
La = 10
−10
, 298.15K, 10
5
Pa.
133
134
Table 40: List of Li species
FACT
SUPCRT
LLNL
JNC-TDB
Li[+], LiOH(aq),
Li(s), LiH(s),
Li
2
O(s), Li
2
O
2
(s),
LiOH(s)
Li[+], LiOH(aq)
Li[+], LiOH(aq)
Li[+]
HATCHES
Li[+]
135
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Li[+]
LiOH(aq)
Li[+]
LiOH(aq)
Li (FACT/FACTSAGE)
Li (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Li (LLNL/GWB)
Li (JNC-TDB/GWB)
Li[+]
LiOH(aq)
Li[+]
Figure 64: Eh-pH diagrams of the system Li-O-H (1).
Li = 10
−10
, 298.15K, 10
5
Pa.
136
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Li[+]
Li (HACHES/FLASK-AQ)
Figure 65: Eh-pH diagrams of the system Li-O-H (2).
Li = 10
−10
, 298.15K, 10
5
Pa.
137
Table 41: List of Lu species
FACT
SUPCRT
LLNL
JNC-TDB
Lu[3+], Lu(s),
Lu
2
O
3
(s)
Lu[3+], Lu[4+],
LuOH[2+], LuO[+],
LuO
2
H(aq), LuO
2
[-]
138
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Lu[3+]
Lu2O3(s)
Lu[3+]
LuOH[2+]
LuO2[-]
LuO[+]
Lu (FACT/FACTSAGE)
Lu (SUPCRT/FLASK-AQ)
Lu (LLNL/GWB)
Lu (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 66: Eh-pH diagrams of the system Lu-O-H.
Lu = 10
−10
, 298.15K, 10
5
Pa.
139
140
Table 42: List of Mg species
FACT
SUPCRT
LLNL
JNC-TDB
Mg[2+], MgOH[+],
Mg(s), MgH
2
(s),
MgO(s), Mg(OH)
2
(s)
Mg[2+], MgOH[+],
MgO(Periclase),
Mg(OH)
2
(Brucite)
Mg[2+], Mg
2
OH[3+],
Mg
4
(OH)
4
[4+],
MgOH[+],
Brucite
Mg[2+], MgOH[+],
Periclase
HATCHES
Mg[2+], MgOH[+],
Mg(OH)
2
141
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Mg[2+]
MgOH[+]
Mg[2+]
MgOH[+]
Mg (FACT/FACTSAGE)
Mg (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Mg (LLNL/GWB)
Mg (JNC-TDB/GWB)
Mg[2+]
MgOH[+]
Mg[2+]
MgOH[+]
Figure 67: Eh-pH diagrams of the system Mg-O-H (1).
Mg = 10
−10
, 298.15K, 10
5
Pa.
142
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Mg[2+]
MgOH[+]
Mg (HATCHES/FLASK-AQ)
Figure 68: Eh-pH diagrams of the system Mg-O-H (2).
Mg = 10
−10
, 298.15K, 10
5
Pa.
143
144
Table 43: List of Mn species
FACT
SUPCRT
LLNL
JNC-TDB
Mn[2+], Mn[3+],
MnO
4
[2-], MnO
4
[-],
MnOH[+], Mn(OH)
3
[-
], Mn(s), Mn(s2),
Mn(s3), Mn(s4),
MnO
2
(s), Mn
2
O
3
(s),
Mn
3
O
4
(s), Mn
3
O
4
(s2),
MnO(s)
Mn[2+], Mn[3+],
MnO
4
[2-], MnO
4
[-],
MnOH[+], HMnO
2
[-],
MnO(aq), MnO
2
[2-],
MnO(Manganosite)
Mn[2+], MnO
4
[-],
MnO
4
[2-],
Mn(OH)
2
(aq),
Mn(OH)
3
[-],
Mn(OH)
4
[2-],
Mn
2
(OH)
3
[+],
Mn
2
OH[3+], MnOH[+],
Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)
2
(am),
Mn(OH)
3
(c),
Pyrolusite,
Todorokite
Mn[2+], Mn[3+],
MnO
4
[2-], MnO
4
[-],
MnOH[+],
Mn(OH)
3
[-],
Birnesite,
Manganite,
Pyrolusite
HATCHES
Mn[2+], Mn[3+],
MnO
4
[2-],
Mn(OH)
2
(aq),
Mn(OH)
3
[-],
Mn(OH)
4
[2-],
Mn
2
(OH)
3
[+],
Mn
2
OH[3+], MnO
4
[-],
MnOH[+], MnOH[2+],
Birnessite,
Bixbyite,
Hausmannite,
Manganite,
Manganosite,
Mn(OH)
2
, Mn(OH)
3
,
Mn(OH)
3
(c), Mn
3
O
4
,
MnOOH, Pyrolusite,
Todorokite
145
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Mn[2+]
MnO2(s)
MnO4[-]
MnOH[+]
Mn(OH)3[-]
Mn3O4(s)
Mn2O3(s)
MnO4[2-]
Mn[2+]
MnO4[-]
MnO4[2-]
MnOH[+]
MnO(aq)
HMnO2[-]
MnO2[2-]
Mn (FACT/FACTSAGE)
Mn (SUPCRT/FLASK-AQ)
Mn (LLNL/GWB)
Mn (JNC-TDB/GWB)
Mn[2+]
MnO4[-]
MnO4[2-]
Mn(OH)2(aq)
Mn(OH)3[-]
MnOH[+]
Bixbyite
Hausmannite
Pyrolusite
Mn[2+]
MnO4[2-]
MnO4[-]
MnOH[+]
MnOH3[-]
Manganite
Pyrolusite
Figure 69: Eh-pH diagrams of the system Mn-O-H (1).
Mn = 10
−10
, 298.15K, 10
5
Pa.
146
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
MnO4[-]
Pyrolusite
Mn[2+]
MnO4[2-]
Bixbyite
MnOH[+]
Mn(OH)2(aq)
Mn(OH)3[-]
Mn(OH)4[2-]
Mn3O4(s)
Mn (HATCHES/FLASK-AQ)
Figure 70: Eh-pH diagrams of the system Mn-O-H (2).
Mn = 10
−10
, 298.15K, 10
5
Pa.
147
148
Table 44: List of Mo species
FACT
SUPCRT
LLNL
JNC-TDB
MoO
4
[2-], Mo(s),
MoO
2
(s), MoO
3
(s)
MoO
4
[2-], HMoO
4
[-]
HATCHES
MoO
4
[2-], Mo[3+],
MoO
2
[+], H
2
MoO
4
(aq),
HMoO
4
[-],
Mo
7
O
21
(OH)
3
[3-],
Mo
7
O
22
(OH)
2
[4-],
Mo
7
O
23
OH[5-],
Mo
7
O
24
[6-], MoO[3+],
MoO
2
[2+],
MoO
2
OH[+], H
2
MoO
4
,
Mo, MoO
2
, MoO
3
149
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
HMoO4[-]
MoO4[2-]
MoO4[2-]
MoO3(s)
MoO2(s)
Mo(s)
Mo (FACT/FACTSAGE)
Mo (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Mo (LLNL/GWB)
Mo (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 71: Eh-pH diagrams of the system Mo-O-H (1).
Mo = 10
−10
, 298.15K, 10
5
Pa.
150
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
MoO4[2-]
H2MoO4(aq)
MoO2OH[+]
MoO2[+]
Mo[3+]
Mo(s)
MoO2(s)
Mo (HATCHES/FLASK-AQ)
Figure 72: Eh-pH diagrams of the system Mo-O-H (2).
Mo = 10
−10
, 298.15K, 10
5
Pa.
151
152
Table 45: List of N species
FACT
SUPCRT
LLNL
JNC-TDB
N
2
(aq), NH
3
(aq),
NH
4
[+], N
2
H
5
[+],
ONO[-], N
2
O
2
[2-],
NO
3
[-], HONO(aq),
N
3
[-], N
2
H
4
(aq),
HN
3
(aq), NH
4
N
3
(s),
N
2
O
4
(s), N
2
O
5
(s),
NH
4
NO
3
(s)
N
2
(aq), NH
3
(aq),
NH
4
[+], N
2
H
5
[+],
NO
2
[-], N
2
O
2
[2-],
NO
3
[-], HNO
2
(aq),
HNO
3
(aq),
H
2
N
2
O
2
(aq), HN
2
O
2
[-],
N
2
H
6
[2+]
NO
3
[-], N
2
(aq),
NH
4
[+],
NO
2
[-], HNO
2
(aq),
NH
3
(aq), N
2
(g)
NO
3
[-], NH
3
(aq),
NH
4
[+], NO
2
[-],
N
2
(aq), N(g),
N
2
(g), NH
3
(g)
HATCHES
NO
3
[-], N
2
(aq),
NH
4
[+], NO
2
[-],
HNO
3
(aq), NH
3
(aq),
NH
4
NO
3
(aq), NH
4
OH(aq)
153
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
NH4[+]
N2(aq)
NO3[-]
NH3(aq)
N2(aq)
NO3[-]
NH4[+]
NH3(aq)
N (FACT/FACTSAGE)
N (SUPCRT/FLASK-AQ)
N (LLNL/GWB)
N (JNC-TDB/GWB)
NO3[-]
N2(aq)
NH4[+]
NH3
NO3[-]
NH3(aq)
NH4[+]
N2(aq)
Figure 73: Eh-pH diagrams of the system N-O-H (1).
N = 10
−10
, 298.15K, 10
5
Pa.
154
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
N2(aq)
NO3[-]
NH4[+]
NH4OH(aq)
N (HATCHES/FLASK-AQ)
Figure 74: Eh-pH diagrams of the system N-O-H (2).
N = 10
−10
, 298.15K, 10
5
Pa.
155
156
Table 46: List of Na species
FACT
SUPCRT
LLNL
JNC-TDB
Na[+], Na(s),
NaH(s), NaO
2
(s),
Na
2
O(s2), Na
2
O(s3),
Na
2
O
2
(s), Na
2
O
2
(s2),
NaOH(s), NaOH(s2),
Na
2
O(s)
Na[+], NaOH(aq),
Na
2
O(Sodium-oxide)
Na[+], NaOH(aq)
Na+, Na(c), Na(g)
HATCHES
Na[+]
157
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Na[+]
Na[+]
NaO2(s)
Na (FACT/FACTSAGE)
Na (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Na (LLNL/GWB)
Na (JNC-TDB/GWB)
Na[+]
Na[+]
Figure 75: Eh-pH diagrams of the system Na-O-H (1).
Na = 10
−10
, 298.15K, 10
5
Pa.
158
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Na[+]
Na (HATCHES/FLASK-AQ)
Figure 76: Eh-pH diagrams of the system Na-O-H (2).
Na = 10
−10
, 298.15K, 10
5
Pa.
159
160
Table 47: List of Nb species
FACT
SUPCRT
LLNL
JNC-TDB
NbO
3
[-],
Nb(OH)
5
(aq),
Nb(OH)
4
[+], Nb(s),
NbO(s), NbO
2
(s),
NbO
2
(s2), NbO
2
(s3),
Nb
2
O
5
(s)
NbO
3
[-], HNbO
3
(aq)
Nb(OH)
5
(aq),
Nb(OH)
6
[-], Nb
2
O
5
(s)
HATCHES
Nb(OH)
5
(aq),
Nb(OH)
4
[+],
Nb(OH)
6
[-],
Nb
2
O
5
(act)
161
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
NbO(s)
Nb(OH)5(aq)
NbO3[-]
NbO3[-]
HNbO3(aq)
Nb (LLNL/GWB)
Nb (JNC-TDB/GWB)
Nb (FACT/FACTSAGE)
Nb (SUPCRT/FLASK-AQ)
NO DATA
Nb(OH)5(aq)
Nb(OH)6[-]
NbO2(s)
Figure 77: Eh-pH diagrams of the system Nb-O-H (1).
Nb = 10
−10
, 298.15K, 10
5
Pa.
162
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Nb(OH)5(aq)
Nb(OH)6[-]
Nb (HATCHES/FLASK-AQ)
Figure 78: Eh-pH diagrams of the system Nb-O-H (2).
Nb = 10
−10
, 298.15K, 10
5
Pa.
163
164
Table 48: List of Nd species
FACT
SUPCRT
LLNL
JNC-TDB
Nd[3+], Nd(s),
Nd(s2), NdH
2
(s),
Nd
2
O
3
(s), Nd
2
O
3
(s2)
Nd[3+], Nd[4+],
Nd[2+], NdOH[2+],
NdO[+], NdO
2
H(aq),
NdO
2
[-]
Nd[3+]
HATCHES
Nd[3+], Nd(OH)
2
[+],
Nd(OH)
3
(aq),
NdOH[2+], Nd(OH)
3
165
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Nd[3+]
NdOH[2+]
NdO[+]
NdO2H(aq)
NdO2[-]
Nd[3+]
Nd2O3(s)
Nd (FACT/FACTSAGE)
Nd (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Nd (LLNL/GWB)
Nd (JNC-TDB/GWB)
NO DATA
Nd[3+]
Figure 79: Eh-pH diagrams of the system Nd-O-H (1).
Nd = 10
−10
, 298.15K, 10
5
Pa.
166
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Nd[3+]
Nd(OH)2[+]
Nd(OH)3(aq)
Nd (HATCHES/FLASK-AQ)
Figure 80: Eh-pH diagrams of the system Nd-O-H (2).
Nd = 10
−10
, 298.15K, 10
5
Pa.
167
168
Table 49: List of Ni species
FACT
SUPCRT
LLNL
JNC-TDB
Ni[2+], NiOH[+],
HNiO
2
[-], Ni
2
H(s),
NiOOH(s),
Ni(OH)
2
(s),
NiO
2
(H
2
O)(s),
Ni(s), NiO(s)
Ni[2+], NiOH[+],
HNiO
2
[-], NiO(aq),
NiO
2
[2-],
Ni(Nickel),
NiO(Bunsenite)
Ni[2+], Ni(OH)
2
,
Ni(OH)
3
[-],
Ni(OH)
4
[2-],
Ni
2
OH[3+],
Ni
4
(OH)
4
[4+],
NiOH[+],
Ni(OH)
2
(s), NiO(s)
Ni[2+],
Ni(OH)
2
(aq),
Ni(OH)
3
[-],
NiOH[+],
Ni
2
(OH)[+],
Ni
4
(OH)[+],
Ni(OH)
2
(s), NiO(c)
HATCHES
Ni[2+], Ni(OH)[+],
Ni(OH)
2
(aq),
Ni(OH)
3
[-],
Ni
2
(OH)[3+],
Ni
4
(OH)
4
[4+],
Ni(OH)
2
, NiO
169
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ni2H(s)
Ni[2+]
Ni(s)
HNiO2[-]
NiOH[+]
NiO2(H2O)(s)
NiOOH(s)
Ni[2+]
Ni(s)
HNiO2[-]
NiO2[2-]
Ni (FACT/FACTSAGE)
Ni (SUPCRT/FLASK-AQ)
Ni (LLNL/GWB)
Ni (JNC-TDB/GWB)
Ni[2+]
Ni(OH)2(aq)
Ni(OH)3[-]
Ni(OH)4[2-]
NiOH[+]
Ni[2+]
Ni(OH)2(aq)
Ni(OH)3[-]
Figure 81: Eh-pH diagrams of the system Ni-O-H (1).
Ni = 10
−10
, 298.15K, 10
5
Pa.
170
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ni[2+]
Ni(OH)[+]
Ni(OH)2(aq)
Ni(OH)3[-]
Ni (HATCHES/FLASK-AQ)
Figure 82: Eh-pH diagrams of the system Ni-O-H (2).
Ni = 10
−10
, 298.15K, 10
5
Pa.
171
172
Table 50: List of Np species
FACT
SUPCRT
LLNL
JNC-TDB
Np(s), NpO
2
(s), NpO
3
(H
2
O)(s)
Np[4+], Np[3+], NpO
2
[+], NpO
2
[2+], (NpO
2
)
2
(OH)
2
[2+], (NpO
2
)
3
(OH)
5
[+], Np(OH)
2
[2+],
Np(OH)
3
[+], Np(OH)
4
(aq), Np(O
H)
5
[-], NpO
2
OH(aq),
NpO
2
OH[+], NpOH[2+],
NpOH[3+], Np(s),
Np(OH)
4
(s),
Np
2
O
5
(s), NpO
2
(s), N
pO
2
(OH)(am), NpO
2
(O
H)
2
(s)
Np[4+], Np[3+], NpO
2
[+] NpO
2
OH(am), NpO
2
(OH)
2
[-]
NpO
2
[2+], N
pOH[3+], N
p(OH)
4
(s), NpO
2
(am),
NpO
2
OH(am)
HATCHES
OECD-NEA
OECD-NEA update
Np[4+], Np[3+], NpO
2
[+], NpO
2
[2+], Np
(OH)
2
[+], Np(OH)
3
(a
q), Np(OH)
4
(aq), Np
(OH)
4
[-], Np
2
(OH)
2
[4
+], NpO
22
OH
2
[2+], Np
O
23
OH
5
[+], NpO
2
OH(a
q), NpO
2
OH[+], NpO
2
OH
2
[-], NpOH[2+], N
pOH[3+], Np, Np(OH)
3
, Np(OH)
4
, Np
2
O
5
, N
pO
2
, NpO
2
(am), NpO
2
(OH)
2
, NpO
2
OH, NpO
2
O
H(am,aged), NpO
2
OH
(am,fresH), NpO
3
*H
2
O(cr)
Np[4+], Np[3+], NpO
2
[+], NpO
2
[2+], NpO
H[2+], NpOH[3+], N
pO
2
OH(aq), NpO
2
OH
[+], NpO
2
(OH)
2
[-],
Np(OH)
4
(aq), (NpO
2
)
2
(OH)
2
[2+], (NpO
2
)
3
(O
H)
5
[+], Np(c), NpO
2
(am_hyd), NpO
2
(c),
Np
2
O
5
(c), NpO
2
OH(am_
aged), NpO
2
OH(am_fr
esh), NpO
2
(OH)
2
(c),
NpO
3
H
2
O(c)
Np[4+], Np[3+], NpO
2
[+], NpO
2
[2+], NpO
H[2+], NpOH[3+], N
p(OH)
2
[2+], NpO
2
OH
(aq), NpO
2
OH[+], Np
O
2
(OH)
2
[-], Np(OH)
4
(aq), (NpO
2
)
2
(OH)
2
[2
+], (NpO
2
)
3
(OH)
5
[+],
Np(cr), NpO
2
(cr), N
p
2
O
5
(cr), NpO
2
(OH)
2
(cr), NpO
3
H
2
O(cr)
173
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Np (FACT/FACTSAGE)
Np (SUPCRT/FLASK-AQ)
NO DATA
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Np (LLNL/GWB)
Np (JNC-TDB/GWB)
Np[4+]
Np[3+]
NpO2[+]
(NpO2)3(OH)5[+]
Np(OH)5[-]
NpO2OH(aq)
NpO2OH[+]
NpO2(s)
NpO2(OH)2(s)
Np[4+]
Np[3+]
NpO2[+]
NpO2OH(aq)
NpO2OH2[-]
NpOH[3+]
NP(OH)4(aq)
NO AQUEOUS SPECIES DATA
Figure 83: Eh-pH diagrams of the system Np-O-H (1).
Np = 10
−10
, 298.15K, 10
5
Pa.
174
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
NpO2(OH)2(c)
NpO2(OH)2[-]
NpO2(c)
NpO2[+]
NpO2OH(aq)
NpO2OH[+]
Np[3+]
Np[4+]
NpO2[2+]
Np (OECD-NEA/FLASK-AQ)
NpO2[+]
NpO2OH(aq)
NpO2(s)
NpO2(OH)2(s)
NpO2OH2[-]
Np[3+]
NpO2[2+]
NpO2OH[+]
NpOH[3+]
Np[4+]
Np (HATCHES/FLASK-AQ)
NpO2(cr)
NpO2[+]
NpO2OH[+]
NpO2(OH)2(cr)
NpO2(OH)[-]
NpO2OH(aq)
NpO2[2+]
Np[3+]
Np(OH)2[2+]
NpOH[3+]
Np (OECD-NEA update/FLASK-AQ)
Figure 84: Eh-pH diagrams of the system Np-O-H (2).
Np = 10
−10
, 298.15K, 10
5
Pa.
175
Table 51: List of Os species
FACT
SUPCRT
LLNL
JNC-TDB
OsO
4
(aq), HOsO
5
[-],
H
2
OsO
5
[-], Os(s),
OsO
2
(s), OsO
4
(s),
OsO
4
(s2), Os(OH)
4
(s)
176
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
OsO4(aq)
OsO2(s)
Os(s)
HOsO5[-]
NO DATA
Os (FACT/FACTSAGE)
Os (SUPCRT/FLASK-AQ)
Os (LLNL/GWB)
Os (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 85: Eh-pH diagrams of the system Os-O-H.
Os = 10
−10
, 298.15K, 10
5
Pa.
177
178
Table 52: List of P species
FACT
SUPCRT
LLNL
JNC-TDB
PO
4
[3-], P
2
O
7
[4-],
HPO
3
[2-], H
2
PO
3
[-],
HPO
4
[2-], H
2
PO
4
[-],
H
3
PO
4
(aq), HP
2
O
7
[3-
], H
2
P
2
O
7
[2-],
H
3
P
2
O
7
[-],
H
4
P
2
O
7
(aq), PH
3
(aq),
PH
4
[+], P(s),
P(s2), P(s3),
P(s4), (P
2
O
5
)
2
(s),
H
3
PO
4
(s),
(H
3
PO
4
)
2
(H
2
O)(s)
PO
4
[3-], P
2
O
7
[4-],
HPO
3
[2-], HPO
4
[2-],
H
2
PO
4
[-], H
3
PO
4
(aq),
HP
2
O
7
[3-], H
3
P
2
O
7
[-],
H
4
P
2
O
7
(aq),H
3
PO
2
(aq),
H
2
PO
2
[-], H
3
PO
3
(aq),
H
2
P
2
O
7
[2-], H
2
PO
3
[-]
HPO
4
[2-], H
2
P
2
O
7
[2-],
H
2
PO
4
[-], H
3
P
2
O
7
[-]
H
3
PO
4
(aq),
H
4
P
2
O
7
(aq),
HP
2
O
7
[3-], P
2
O
7
[4-],
PO
4
[3-]
PO
4
[3-], P
2
O
7
[4-],
HPO
4
[2-], H
2
PO
4
[-],
H
3
PO
4
(aq), HP
2
O
7
[3-
], H
2
P
2
O
7
[2-],
H
3
P
2
O
7
[-],
H
4
P
2
O
7
(am), P(am)
P(c), P(g), P
2
(g),
P
4
(g)
HATCHES
PO
4
[3-], H
2
PO
4
[-],
HPO
4
[2-], H
2
P
2
O
7
[2-
], H
3
P
2
O
7
[-],
H
3
PO
4
(aq),
H
4
P
2
O
7
(aq), HP
2
O
7
[3-
], P
2
O
7
[3-]
179
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
P (FACT/FACTSAGE)
P (SUPCRT/FLASK-AQ)
PH3(aq)
H2PO3[-]
HPO3[2-]
HPO4[2-]
H4P2O7(aq)
H3PO4(aq)
H2PO4[-]
HPO4[2-]
PO4[3-]
H3PO3(aq)
H2PO3[-]
H3PO2(aq)
H2PO2[-]
HPO3[2-]
PO4[3-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
P (LLNL/GWB)
P (JNC-TDB/GWB)
H3PO4(aq)
H2PO4[-]
HPO4[2-]
PO4[3-]
PO4[3-]
HPO4[2-]
H2PO4[-]
H3PO4(aq)
P(s)
Figure 86: Eh-pH diagrams of the system P-O-H (1).
P = 10
−10
, 298.15K, 10
5
Pa.
180
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H3PO4(aq)
H2PO4[-]
HPO4[2-]
PO4[3-]
P (HATCHES/FLASK-AQ)
Figure 87: Eh-pH diagrams of the system P-O-H (2).
P = 10
−10
, 298.15K, 10
5
Pa.
181
182
Table 53: List of Pa species
FACT
SUPCRT
LLNL
JNC-TDB
Pa[4+],
PaO(OH)
3
(aq)
PaO(OH)
2
(aq),
PaOOH[2+],
Pa(OH)[3+],
Pa(OH)
2
[+],
Pa(OH)
3
[+],
PaO
2
(s),
Pa
2
O
5
(s)
HATCHES
Pa[4+], PaO
2
[+],
Pa(OH)[3+],
Pa(OH)
2
[2+],
Pa(OH)
3
[+],
Pa(OH)
4
(aq),
PaO(OH)[2+],
PaO
2
(OH)(aq),
Pa
2
O5, PaO
2
183
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
PaO(OH)3(aq)
PaO(OH)2(aq)
PaOOH[2+]
Pa(OH)[3+]
Pa(OH)2[2+]
Pa(OH)3[+]
Pa (JNC-TDB/GWB)
Pa (SUPCRT/FLASK-AQ)
Pa (FACT/FACTSAGE)
Pa (LLNL/GWB)
NO DATA
NO DATA
NO DATA
Figure 88: Eh-pH diagrams of the system Pa-O-H (1).
Pa = 10
−10
, 298.15K, 10
5
Pa.
184
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
PaO2(OH)(aq)
PaO2[+]
Pa(OH)4(aq)
Pa(OH)2[2+]
Pa(OH)[3+]
Pa (HATCHES/FLASK-AQ)
Figure 89: Eh-pH diagrams of the system Pa-O-H (2).
Pa = 10
−10
, 298.15K, 10
5
Pa.
185
186
Table 54: List of Pb species
FACT
SUPCRT
LLNL
JNC-TDB
Pb[2+], PbOH[+],
HPbO
2
[-],
Pb
3
(OH)
4
[2+],
Pb
4
(OH)
4
[4+],
Pb
6
(OH)
8
[4+],
Pb(s), PbO(s2),
PbO
2
(s), Pb
3
O
4
(s),
Pb(OH)
2
(s),
(PbO)
3
(H
2
O)(s),
PbO(s)
Pb[2+], PbOH[+],
HPbO
2
[-], PbO(aq),
PbO(Litharge)
Pb[2+]
Pb[2+], PbOH[+],
Pb(OH)
2
(aq),
Pb(OH)
3
[-],
Pb
2
(OH)[+],
Pb
4
(OH)
4
[4+],
Pb
3
(OH)
4
[2+],
Pb
3
(OH)
5
[+]
Pb
6
(OH)
8
[4+], Pb(c)
PbO(red),
PbO(yellow)
Pb(OH)
2
(s),
PbO
2
(s),
Pb
3
O
4
(s)
HATCHES
Pb[2+],
Pb(iv)[4+],
Pb(OH)[+],
Pb(OH)
2
(aq),
Pb(OH)
3
[+],
Pb(OH)
3
[-],
Pb(OH)
4
(aq),
Pb
2
(OH)[3+],
Pb
3
(OH)
4
[2+],
Pb
6
(OH)
8
[4+], Pb,
Pb(OH)
2
, Pb
3
O
4
, PbO,
PbO
2
187
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pb[2+]
Pb(s)
PbOH[+]
PbO2(s)
HPbO2[-]
Pb[2+]
PbOH[+]
PbO(aq)
HPbO2[-]
Pb (FACT/FACTSAGE)
Pb (SUPCRT/FLASK-AQ)
Pb (LLNL/GWB)
Pb (JNC-TDB/GWB)
Pb[2+]
Pb[2+]
PbOH[+]
Pb(OH)2(aq)
Pb(OH)3[-]
Pb(c)
PbO2(s)
Figure 90: Eh-pH diagrams of the system Pb-O-H (1).
Pb = 10
−10
, 298.15K, 10
5
Pa.
188
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pb[2+]
Pb(OH)4(aq)
Pb(OH)3[-]
Pb(OH)2(aq)
Pb(OH)[+]
Pb(s)
Pb (HATCHES/FLASK-AQ)
Figure 91: Eh-pH diagrams of the system Pb-O-H (2).
Pb = 10
−10
, 298.15K, 10
5
Pa.
189
Table 55: List of Pd species
FACT
SUPCRT
LLNL
JNC-TDB
Pd[2+], PdO
2
(s),
Pd(s), PdO(s)
Pd[2+], PdOH[+],
PdO(aq),
Pd(Palladium),
PdO(s), Pd(OH)
2
(s)
Pd[2+], Pd(c)
190
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pd(s)
Pd[2+]
PdOH[+]
PdO(aq)
Pd[2+]
Pd(s)
PdO(s)
PdO2(s)
Pd (FACT/FACTSAGE)
Pd (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pd (LLNL/GWB)
Pd (JNC-TDB/GWB)
NO DATA
Pd[2+]
Pd(c)
Figure 92: Eh-pH diagrams of the system Pd-O-H.
Pd = 10
−10
, 298.15K, 10
5
Pa.
191
Table 56: List of Pm species
FACT
SUPCRT
LLNL
JNC-TDB
Pm[4+], Pm[3+],
Pm[2+]
192
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pm[3+]
NO DATA
Pm (FACT/FACTSAGE)
Pm (SUPCRT/FLASK-AQ)
Pm (LLNL/GWB)
Pm (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 93: Eh-pH diagrams of the system Pm-O-H.
Pm = 10
−10
, 298.15K, 10
5
Pa.
193
Table 57: List of Po species
FACT
SUPCRT
LLNL
JNC-TDB
Po[2+], Po[4+],
Po(OH)
2
[4+], Po(s)
Po[4+], Po(OH)
4
(s)
194
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Po(OH)2[4+]
Po(s)
NO DATA
Po (FACT/FACTSAGE)
Po (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Po (LLNL/GWB)
Po (JNC-TDB/GWB)
NO DATA
Po[4+]
Po(OH)4(s)
Figure 94: Eh-pH diagrams of the system Po-O-H.
Po = 10
−10
, 298.15K, 10
5
Pa.
195
Table 58: List of Pr species
FACT
SUPCRT
LLNL
JNC-TDB
Pr[3+], PrOH[2+],
Pr(OH)
2
[+], Pr(s),
Pr(s2), PrH
2
(s),
PrO
2
(s), Pr
2
O
3
(s),
Pr
6
O
11
(s), Pr
7
O
12
(s),
PrO
3
H
3
(s)
Pr[3+], PrOH[2+],
PrO[+], Pr[4+],
Pr[2+], PrO
2
H(aq),
PrO
2
[-]
196
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pr[3+]
Pr(OH)2[+]
PrO2(s)
Pr[3+]
PrOH[2+]
PrO[+]
PrO2H(aq)
PrO2[-]
Pr (FACT/FACTSAGE)
Pr (SUPCRT/FLASK-AQ)
Pr (LLNL/GWB)
Pr (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 95: Eh-pH diagrams of the system Pr-O-H.
Pr = 10
−10
, 298.15K, 10
5
Pa.
197
Table 59: List of Pt species
FACT
SUPCRT
LLNL
JNC-TDB
Pt[2+], Pt(s)
Pt[2+], PtOH[+],
PtO(aq),
Pt(Platinum)
198
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pt(s)
PtO(aq)
Pt[2+]
Pt(s)
Pt (FACT/FACTSAGE)
Pt (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pt (LLNL/GWB)
Pt (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 96: Eh-pH diagrams of the system Pt-O-H.
Pt = 10
−10
, 298.15K, 10
5
Pa.
199
200
Table 60: List of Pu species
FACT
SUPCRT
LLNL
JNC-TDB
Pu[3+], Pu(s), Pu(s
2), Pu(s3), Pu(s4),
Pu(s5), Pu(s6), PuH
2
(s), PuH
3
(s), PuO
2
(s), Pu
2
O
3
(s), Pu
5
O
8
(s)
PuO
2
[2+], Pu[3+],
Pu[4+], PuO
2
[+],
(PuO
2
)
2
(OH)
2
[2+],
(PuO
2
)
3
(OH)
5
[+], P
u(OH)
2
[2+], Pu(OH)
3
[+],
Pu(OH)
4
(aq), Pu(OH)
5
[-], PuO
2
OH
(aq), PuO
2
OH[+],
PuOH[2+], PuOH[3+],
Pu(OH)
3
(a
q), Pu(OH)
3
(s),
Pu(OH)
4
(am), Pu(OH)
4
(s), Pu
2
O
3
(c,beta),
PuO
2
(s), PuO
2
(OH)
2
(s), PuO
2
(OH)
2
(c), PuO
2
(c),
PuO
2
OH(am)
Pu[4+], Pu[3+], Pu
OH[2+], PuOH
2
[+], P
u(OH)
3
(aq), PuO
2
[+],
PuO
2
OH(aq), PuO
2
(O
H)
2
[-], PuO
2
[2+], P
uO
2
OH[+], PuO
2
(OH)
2
,
PuO
2
OH
3
[-], Pu(OH)
4
(aq), PuOH[3+], Pu
(OH)
3
(am), Pu(OH)
3
(c), PuO
2
(am), PuO
2
OH(s)
HATCHES
OECD-NEA
OECD-NEA update
Pu[4+], Pu[3+], PuO
2
[+], PuO
2
[2+], Pu
(OH)[2+], Pu(OH)[3
+], Pu(OH)
2
[+], Pu
(OH)
2
[2+], Pu(OH)
3
(aq), Pu(OH)
3
[+], P
u(OH)
4
(aq), Pu(OH)
4
[-], Pu
2
(OH)
2
[4+],
Pu
2
(OH)
2
[6+], Pu
2
(OH)
3
[5+], Pu
2
(OH)
4
[4+],
Pu
2
(OH)
5
[3+], Pu
3
(OH)
5
[4+], PuO
2
(OH)
2
[-],
(PuO
2
)
2
OH
2
[2+], (PuO
2
)
3
OH
5
[+], PuO
2
OH(a
q), PuO
2
OH[+], PuO
2
OH
2
(aq), PuO
2
OH
3
[-],
Pu(OH)
3
, Pu(OH)
4
, P
u
2
O
3
, PuO
2
(OH)
2
*H
2
O
(c), PuO
2
, PuO
2
(a),
PuO
2
(OH)
2
, PuO
2
OH, P
u(OH)
3
(c)
Pu[4+], Pu[3+], PuO
2
[+], PuO
2
[2+], PuO
H[2+], PuOH[3+], P
uO
2
OH[+], PuO
2
(OH)
2
(aq), (PuO
2
)
2
(OH)
2
[2
+], Pu(c), PuO
1.61
(c
_bcc), PuO
2
(c), PuO
2
(hyd_aged), Pu
2
O
3
(c), PuO
2
OH(am), Pu
(OH)
3
(c), PuO
2
(OH)
2
H
2
O(c)
Pu[4+], Pu[3+], Pu
O2[+], PuO
2
[2+], Pu
OH[2+], PuOH[3+],
Pu(OH)
2
[2+], Pu(OH)
3
[+], PuO
2
OH(aq), P
uO
2
OH[+], PuO
2
(OH)
2
(aq), Pu(OH)
4
(aq),
(PuO
2
)
2
(OH)
2
[2+], Pu
(cr), PuO
1.61
(bcc),
PuO
2
(cr), Pu
2
O
3
(cr),
Pu(OH)
3
(cr), PuO
2
(O
H)
2
H
2
O(cr)
201
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pu[3+]
PuO2(s)
NO DATA
Pu (FACT/FACTSAGE)
Pu (SUPCRT/FLASK-AQ)
Pu (LLNL/GWB)
Pu (JNC-TDB/GWB)
PuO2[2+]
Pu[3+]
Pu[4+]
PuO2OH[+]
PuOH[2+]
PuO2(OH)2(s)
PuO2(s)
Pu[4+]
Pu[3+]
PuOH[2+]
Pu(OH)2[+]
PuO2[+]
PuO2[2+]
PuO2OH[+]
PuO2(OH)2
PuO2(OH)3[-]
Pu(OH)3(c)
PuO2(am)
Figure 97: Eh-pH diagrams of the system Pu-O-H (1).
Pu = 10
−10
, 298.15K, 10
5
Pa.
202
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Pu[3+]
PuO2(c)
PuO2(OH)2(aq)
PuO2[2+]
PuO2OH[+]
PuOH[2+]
PuO2[+]
Pu (OECD-NEA/FLASK-AQ)
PuO2(s)
PuO2(OH)3[-]
PuO2[2+]
PuO2OH[+]
PuO2(OH)2(aq)
PuO2(OH)2[-]
PuO2[+]
Pu[3+]
Pu (HATCHES/FLASK-AQ)
Pu(OH)[2+]
PuO2(cr)
PuO2(OH)2(aq)
PuO2OH[+]
PuO2[2+]
Pu[3+]
PuOH[2+]
PuO2[+]
Pu(OH)2[2+]
Pu (OECD-NEA update/FLASK-AQ)
Figure 98: Eh-pH diagrams of the system Pu-O-H (2).
Pu = 10
−10
, 298.15K, 10
5
Pa.
203
204
Table 61: List of Ra species
FACT
SUPCRT
LLNL
JNC-TDB
Ra[2+], Ra(s)
Ra[2+]
Ra[2+], RaOH[+]
HATCHES
Ra[2+], RaOH[+],
Ra(c)
205
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ra[2+]
Ra[2+]
Ra (FACT/FACTSAGE)
Ra (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ra (LLNL/GWB)
Ra (JCN-TDB/GWB)
Ra[2+]
Ra[2+]
RaOH[+]
Figure 99: Eh-pH diagrams of the system Ra-O-H (1).
Ra = 10
−10
, 298.15K, 10
5
Pa.
206
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ra[2+]
RaOH[+]
Ra (HATCHES/FLASK-AQ)
Figure 100: Eh-pH diagrams of the system Ra-O-H (2).
Ra = 10
−10
, 298.15K, 10
5
Pa.
207
Table 62: List of Rb species
FACT
SUPCRT
LLNL
JNC-TDB
Rb[+], Rb(s),
Rb
2
O(s), RbOH(s)
Rb[+], RbOH(aq)
Rb[+]
208
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Rb[+]
Rb[+]
Rb (FACT/FACTSAGE)
Rb (SUPCRT/FLASK-AQ)
Rb (LLNL/GWB)
Rb (JNC-TDB/GWB)
Rb[+]
NO DATA
Figure 101: Eh-pH diagrams of the system Rb-O-H.
Rb = 10
−10
, 298.15K, 10
5
Pa.
209
Table 63: List of Re species
FACT
SUPCRT
LLNL
JNC-TDB
ReO
4
[-], Re[-],
Re[+], Re(s),
ReO
2
(s), ReO
3
(s),
Re
2
O
7
(s), HReO
4
(s)
ReO
4
[-]
210
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
ReO4[-]
Re[+]
Re[-]
Re (FACT/FACTSAGE)
Re (SUPCRT/FLASK-AQ)
ReO4[-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Re (LLNL/GWB)
Re (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 102: Eh-pH diagrams of the system Re-O-H.
Re = 10
−10
, 298.15K, 10
5
Pa.
211
Table 64: List of Rh species
FACT
SUPCRT
LLNL
JNC-TDB
RhO(s), RhO
2
(s),
Rh(s), Rh
2
O(s),
Rh
2
O
3
(s)
Rh[3+], RhOH[+],
RhOH[2+], Rh[2+],
RhO(aq), RhO[+],
Rh(Rhodium),
Rh
2
O(s), Rh
2
O
3
(s)
212
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Rh[2+]
Rh(s)
RhO(aq)
Rh2O3(s)
RhO[+]
Rh[3+]
RhOH[2+]
RhOH[+]
Rh (FACT/FACTSAGE)
Rh (SUPCRT/FLASK-AQ)
Rh (LLNL/GWB)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Rh (JNC-TDB/GWB)
NO DATA
NO DATA
NO AQUEOUS SPECIES DATA
Figure 103: Eh-pH diagrams of the system Rh-O-H.
Rh = 10
−10
, 298.15K, 10
5
Pa.
213
214
Table 65: List of Ru species
FACT
SUPCRT
LLNL
JNC-TDB
RuO
4
[2-], RuO
4
[-],
RuO
4
(aq),
Ru(OH)
2
[2+],
RuO
4
(s), Ru(s),
RuO
2
(s)
RuO
4
[2-], Ru[3+],
Ru[2+], RuOH[+],
RuOH[2+], RuO(aq),
RuO[+],
Ru(Ruthenium),
RuO
2
(s)
Ru[3+],
Ru(OH)
2
[2+],
Ru[2+], RuO
4
(aq),
RuO
4
[-], RuO
4
[2-],
H
2
RuO
5
(aq),
HRuO
5
[-],
Ru(OH)
2
[+],
Ru
4
(OH)
12
[4+],
RuOH[2+],
Ru(OH)
3
*H
2
O(am),
Ru(c),
RuO
2
(s),
RuO
2
*2H
2
O(am),
RuO
4
(s), Ru(g),
RuO
4
(g)
HATCHES
Ru[3+],
Ru(OH)
2
[2+],
Ru[2+], RuO
4
[-],
RuO
4
[2-],
H
2
RuO
5
(aq), HRuO
5
[-
], Ru(OH)[2+],
Ru(OH)
2
[+],
Ru
4
(OH)
12
[4+],
Ru(c), Ru
2
O
5
,
RuO
2
(s), RuO
2
*2H
2
O,
RuO
4
(s), Ru(OH)
3
*H
2
O
215
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
RuO2(s)
Ru(OH)2[2+]
RuO4(aq)
RuO4[-]
RuO4[2-]
Ru(s)
Ru (FACT/FACTSAGE)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ru(s)
RuO2(s)
RuO[+]
Ru[3+]
RuO4[2-]
Ru (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ru (LLNL/GWB)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Ru (JNC-TDB/GWB)
Ru[3+]
Ru(OH)2[2+]
RuO4[-]
RuO4[2-]
H2RuO5(aq)
HRuO5[-]
Ru(OH)2[+]
Ru(s)
RuO2(s)
NO DATA
Figure 104: Eh-pH diagrams of the system Ru-O-H (1).
Ru = 10
−10
, 298.15K, 10
5
Pa.
216
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H2RuO5(aq)
HRuO5[-]
Ru(c)
RuO2(s)
Ru(OH)2[+]
Ru[3+]
Ru(OH)2[2+]
RuO4[-]
RuO4[2-]
Ru (HATCHES/FLASK-AQ)
Figure 105: Eh-pH diagrams of the system Ru-O-H (2).
Ru = 10
−10
, 298.15K, 10
5
Pa.
217
218
Table 66: List of S species
FACT
SUPCRT
LLNL
JNC-TDB
S[2-], S
2
[2-],
S
3
[2-], S
4
[2-],
S
5
[2-], HS[-],
H
2
S(aq), SO
2
(aq),
SO
3
[2-], SO
4
[2-],
S
2
O
3
[2-], S
2
O
4
[2-],
S
2
O
5
[2-], S
2
O
6
[2-],
S
2
O
8
[2-], S
3
O
6
[2-],
S
4
O
6
[2-], S
5
O
6
[2-],
HSO
3
[-], HSO
4
[-],
HS
2
O
4
[-], H
2
S
2
O
4
(aq), S(s), S(s2),
SO
3
(s)
S
2
[2-], S
3
[2-],
S
4
[2-], S
5
[2-],
HS[-], H
2
S(aq),
SO
2
(aq), SO
3
[2-],
SO
4
[2-], S
2
O
3
[2-],
S
2
O
4
[2-], S
2
O
5
[2-],
S
2
O
6
[2-], S
2
O
8
[2-],
S
3
O
6
[2-], S
4
O
6
[2-],
S
5
O
6
[2-], HSO
3
[-],
HSO
4
[-], HS
2
O
4
[-],
H
2
S
2
O
4
(aq), HSO
5
[-
], HS
2
O
3
[-],
H
2
S
2
O
3
(aq), S(Sulfur)
SO
4
[2-], HS[-],
H
2
S(aq),
H
2
SO
4
(aq), HSO
4
[-],
S[2-], S
2
[2-],
S
3
[2-], S
4
[2-],
S
5
[2-], S
6
[2-],
Sulfur(rhmb),
H
2
S(g), S
2
(g)
SO
4
[2-], S[2-],
SO
3
[2-], S
2
O
3
[2-],
HS[-], H
2
S(aq),
HSO
3
[-], HS
2
O
3
[-],
H
2
SO
3
(aq), HSO
4
[-],
S(c), S(g), S
2
(g),
SO
2
(g), H
2
S(g)
HATCHES
SO
4
[2-], HS[-],
S
2
[2-], S
3
[2-],
S
4
[2-], S
5
[2-],
SO
2
(aq), H
2
S(aq),
H
2
S
2
O
3
(aq),
H
2
S
2
O
4
(aq),
H
2
SO
3
(aq), HS
2
O
3
[-],
HS
2
O
4
[-], HSO
3
[-],
HSO
4
[-], S[2-],
S
2
O
3
[2-], S
2
O
4
[2-],
S
2
O
5
[2-], S
2
O
6
[2-],
S
2
O
8
[2-], S
3
O
6
[2-],
S
4
O
6
[2-], S
5
O
6
[2-],
SO
3
[2-], S(c),
Sulfur-rhmb
219
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
HSO4[-]
H2S(aq)
SO4[2-]
HS[-]
S[2-]
HSO4[-]
H2S(aq)
SO4[-]
HS[-]
S (FACT/FACTSAGE)
S (SUPCRT/FLASK-AQ)
S (LLNL/GWB)
S (JNC-TDB/GWB)
SO
4
[2-]
HS[-]
H2S(aq)
HSO4[-]
S[2-]
HSO4[-]
H2S(aq)
SO4[-]
HS[-]
Figure 106: Eh-pH diagrams of the system S-O-H (1).
S = 10
−10
, 298.15K, 10
5
Pa.
220
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
SO4[2-]
HSO4[-]
H2S(aq)
HS[-]
S[2-]
S (HATCHES/FLASK-AQ)
Figure 107: Eh-pH diagrams of the system S-O-H (2).
S = 10
−10
, 298.15K, 10
5
Pa.
221
222
Table 67: List of Sb species
FACT
SUPCRT
LLNL
JNC-TDB
SbO
2
[-], HSbO
2
(aq),
SbO[+], Sb(s),
SbO
2
(s), Sb
2
O
3
(s),
Sb
2
O
3
(s2), Sb
2
O
4
(s),
Sb
2
O
5
(s)
SbO
2
[-], HSbO
2
(aq)
Sb(OH)
3
(aq),
Sb(OH)
5
(aq)
Sb(OH)
6
[-],
Sb
12
(OH)
64
(aq)
Sb
12
(OH)
65
[5-],
Sb
12
(OH)
66
[6-],
Sb
12
(OH)
67
[7-],
Sb[3+],
SbOH[2+],
Sb(OH)
2
[+]
Sb(OH)
4
[-],
Sb
2
(OH)
6
(s)
Sb(c),
Valentinite,
Sb
2
O
5
(s)
HATCHES
Sb(OH)
3
(aq),
Sb[3+], Sb(OH)
2
[+],
Sb(OH)
4
[-], Sb
2
O
3
223
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
HSbO2(aq)
SbO2[-]
Sb(s)
SbO[+]
HSbO2(aq)
SbO2[-]
Sb2O4(s)
Sb2O5(s)
Sb (FACT/FACTSAGE)
Sb (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sb (LLNL/GWB)
Sb (JNC-TDB/GWB)
NO DATA
Sb(OH)3(aq)
Sb(OH)5(aq)
Sb(OH)6[-]
Sb(OH)2[+]
Sb(OH)4[-]
Sb(c)
Figure 108: Eh-pH diagrams of the system Sb-O-H (1).
Sb = 10
−10
, 298.15K, 10
5
Pa.
224
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sb[3+]
Sb(OH)3(aq)
Sb(OH)4[-]
Sb (HATCHES/FLASK-AQ)
Figure 109: Eh-pH diagrams of the system Sb-O-H (2).
Sb = 10
−10
, 298.15K, 10
5
Pa.
225
Table 68: List of Sc species
FACT
SUPCRT
LLNL
JNC-TDB
Sc[3+], ScOH[2+],
Sc(s), Sc(s2),
Sc
2
O
3
(s), Sc(OH)
3
(s)
Sc[3+], ScOH[2+],
ScO[+], HScO
2
(aq),
ScO
2
[-]
226
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sc[3+]
ScOH[2+]
Sc2O3(s)
Sc[3+]
ScO[+]
HScO2(aq)
ScO2[-]
Sc (FACT/FACTSAGE)
Sc (SUPCRT/FLASK-AQ)
Sc (LLNL/GWB)
Sc (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 110: Eh-pH diagrams of the system Sc-O-H.
Sc = 10
−10
, 298.15K, 10
5
Pa.
227
228
Table 69: List of Se species
FACT
SUPCRT
LLNL
JNC-TDB
HSe[-], SeO
3
[2-],
SeO
4
[2-], HSeO
3
[-],
H
2
SeO
3
(aq), HSeO
4
[-
], Se[2-],
H
2
Se(aq), Se(s),
SeO
2
(s), SeO
3
(s),
Se
2
O
5
(s)
HSe[-], SeO
3
[2-],
SeO
4
[2-], HSeO
3
[-],
H
2
SeO
3
(aq), HSeO
4
[-]
SeO
3
[2-], Se[2-],
SeO
4
[2-], H
2
Se(aq),
H
2
SeO
3
(aq), HSe[-],
HSeO
3
[-], HSeO
4
[-],
Se(black),
Se
2
O
5
(s), SeO
2
(s),
SeO
3
(s)
SeO
4
[2-], Se[2-],
HSe[-], H
2
Se(aq),
SeO
3
[2-], HSeO
3
[-],
H
2
SeO
3
(aq), HSeO
4
[-
], Se(s), SeO
2
(s),
Se
2
O
5
(s), SeO
3
(s)
HATCHES
SeO
4
[2-], Se[2-],
SeO
3
[2-], H
2
Se(aq),
H
2
SeO
3
(aq), HSe[-],
HSeO
3
[-], HSeO
4
[-],
Se, Se
2
O
5
, SeO
2
,
SeO
3
229
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H2SeO3(aq)
SeO4[2-]
SeO3[2-]
HSe[-]
HSeO4[-]
SeO4[2-]
H2SeO3(aq)
HSeO3[-]
Se(s)
H2Se(aq)
HSe[-]
SeO3[2-]
Se (FACT/FACTSAGE)
Se (SUPCRT/FLASK-AQ)
HSeO4[-]
HSeO3[-]
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Se (LLNL/GWB)
Se (JNC-TDB/GWB)
SeO3[2-]
SeO4[2-]
H2Se(aq)
H2SeO3(aq)
HSe[-]
HSeO3[-]
HSeO4[-]
Se(black)
Se(s)
H2Se(aq)
HSe[-]
SeO4[2-]
H2SeO3(aq)
HSeO4[-]
SeO3[2-]
HSeO3[-]
Figure 111: Eh-pH diagrams of the system Se-O-H (1).
Se = 10
−10
, 298.15K, 10
5
Pa.
230
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
SeO4[2-]
HSeO4[-]
H2SeO3(aq)
HSeO3[-]
SeO3[2-]
Se(s)
H2Se(aq)
HSe[-]
Se (HATCHES/FLASK-AQ)
Figure 112: Eh-pH diagrams of the system Se-O-H (2).
Se = 10
−10
, 298.15K, 10
5
Pa.
231
232
Table 70: List of Si species
FACT
SUPCRT
LLNL
JNC-TDB
H
4
SiO
4
(aq),
HSi(OH)
6
[-],
H
2
SiO
3
(aq), Si(s),
Si
2
H
5
(s), H
2
SiO
3
(s),
H
4
SiO
4
(s),
H
2
Si
2
O
5
(s),
H
6
Si
2
O
7
(s),
SiO
2
(s), SiO
2
(s2),
SiO
2
(s3), SiO
2
(s4),
SiO
2
(s5), SiO
2
(s6),
SiO
2
(s7), SiO
2
(s8)
SiO
2
(aq), HSiO
3
[-],
SiO
2
(Amorpyous-
silica),
SiO
2
(Chalcedony),
SiO
2
(Cristobalite,
alpha),
SiO
2
(Cristobalite,
beta),
SiO
2
(Coesite),
SiO
2
(Cristobalite),
SiO
2
(Quartz)
SiO
2
(aq), H
2
SiO
4
[2-
], H
3
SiO
4
[-],
H
4
(H
2
SiO
4
)
4
[4-],
H
6
(H
2
SiO
4
)
4
[2-],
Amrph_silica,
Chalcedony,
Cristobalite,
Quartz,
Tridymite
H
4
SiO
4
(aq),
SiO
2
(OH)[2-],
SiO(OH)
3
[-],
Si
2
O
3
(OH)
4
[2-],
Si
2
O
2
(OH)
5
[-],
Si
3
O
6
(OH)
3
[3-],
Si
3
O
5
(OH)
5
[3-],
Si
4
O
8
(OH)
4
[4-],
Si
4
O
7
(OH)
5
[3-],
Si
4
O
3
(OH)
13
[3-],
SiO
2
(s,Sil_gel),
H2SiO3(s,
Sil_glass),
Chalcedony,
Quartz, HSiO
2
(s,
Silica_H),
Sili(am), Si(c),
SiO
2
(qua), Si(g)
HATCHES
H
4
SiO
4
(aq),
H
2
SiO
4
[2-],
H
3
Si
3
O
9
[3-], H
3
SiO
4
[-
], H
4
Si
2
O
7
[2-],
H
4
Si
4
O
12
[4-],
H
5
Si
2
O
7
[-],
H
5
Si
3
O
10
[3-],
H
5
Si
4
O
12
[3-],
Amrph.silica,
Chalcedony,
Cristobalite,
Crist.beta, Quartz
Remarks
JNC-TDB: SiO2(qua) is not Quartz in the database file, its log10K's are
different from those of Quartz, but detailed description of SiO2(qua) is not
given.
233
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H4SiO4(aq)
HSi(OH)6[-]
Si2H6(s)
SiO2(aq)
HSiO3[-]
Si (FACT/FACTSAGE)
Si (SUPCRT/FLASK-AQ)
Si (LLNL/GWB)
Si (JNC-TDB/GWB)
SiO2(aq)
H2SiO4[2-]
H3SiO4[-]
H4SiO4
Silica_H
SiO(OH)3[-]
SiO2(OH)2[2-]
Figure 113: Eh-pH diagrams of the system Si-O-H (1).
Si = 10
−10
, 298.15K, 10
5
Pa.
234
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
H4SiO4(aq)
H3SiO4[-]
H2SiO4[2-]
Si (HATCHES/FLASK-AQ)
Figure 114: Eh-pH diagrams of the system Si-O-H (2).
Si = 10
−10
, 298.15K, 10
5
Pa.
235
236
Table 71: List of Sm species
FACT
SUPCRT
LLNL
JNC-TDB
Sm[2+], Sm[3+],
Sm(s), Sm(s2),
Sm
2
O
3
(s), Sm
2
O
3
(s2)
Sm[2+], Sm[3+],
Sm[4+], SmOH[2+],
SmO[+], SmO
2
H(aq),
SmO
2
[-]
Sm[3+], SmOH[2+],
Sm(OH)
2
[+],
Sm(OH)
3
(aq),
Sm(OH)
3
(am),
Sm(OH)
3
(c)
HATCHES
Sm[3+], Sm(OH)
2
[+],
Sm(OH)
3
(aq),
SmOH[2+], Sm(OH)
3
237
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sm[3+]
SmOH[2+]
SmO[+]
SmO2[-]
Sm[3+]
Sm2O3(s)
Sm (FACT/FACTSAGE)
Sm (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sm (LLNL/GWB)
Sm (JNC-TDB/GWB)
NO DATA
Sm[3+]
SmOH[2+]
Sm(OH)2[+] Sm(OH)3(c)
Figure 115: Eh-pH diagrams of the system Sm-O-H (1).
Sm = 10
−10
, 298.15K, 10
5
Pa.
238
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sm[3+]
SmOH[2+]
Sm(OH)3(aq)
Sm (HATCHES/FLASK-AQ)
Figure 116: Eh-pH diagrams of the system Sm-O-H (2).
Sm = 10
−10
, 298.15K, 10
5
Pa.
239
240
Table 72: List of Sn species
FACT
SUPCRT
LLNL
JNC-TDB
Sn[2+], SnOH[+],
SnO(OH)[+], Sn(s2),
Sn(s), SnO(s),
SnO
2
(s)
Sn[2+], SnOH[+],
SnO(aq), HSnO
2
[-],
Sn(Native tin),
SnO(Romarchite),
SnO
2
(Cassiterite)
Sn[4+], Sn[2+],
Sn(OH)
2
(aq),
Sn(OH)
2
[2+],
Sn(OH)
3
[+]
Sn(OH)
3
[-],
Sn(OH)
4
(aq),
SnOH[+], SnOH[3+],
Sn(OH)
2
(s), SnO(s),
SnO
2
(s)
Sn(OH)
4
(aq),
SnOH[+],
Sn(OH)
2
(aq),
Sn(OH)
3
[-],
Sn
3
(OH)
4
[2+],
Sn[2+]
Sn(OH)
5
[-],
Sn(OH)
6
[-], Sn[4+],
Sn(c), Sn(OH)
2
(s),
SnO(c), SnO
2
(am)
SnO
2
(cassiterite)
HATCHES
Sn[2+], Sn[4+],
HSnO2[-],
Sn(OH)[+],
Sn(OH)
2
(aq),
Sn(OH)
2
[2+],
Sn(OH)
3
[+],
Sn(OH)
3
[-],
Sn(OH)
4
(aq),
Sn(OH)
5
[-],
Sn(OH)
6
[2-],
Sn
2
(OH)
2
[2+],
Sn
3
(OH)
4
[2+],
SnOH[3+],
H
2
Sn(OH)
6
, Sn(OH)
2
,
Sn(OH)
4
, Sn(w),
SnO, SnO
2
(am),
SnO
2
(c), SnO
2
(pptd)
241
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
SnO(OH)[+]
SnO2(s)
SnOH[+]
Sn[2+]
Sn(s)
SnO2(s)
Sn[2+]
Sn(s)
SnO(aq)
HSnO2[-]
SnOH[+]
Sn (FACT/FACTSAGE)
Sn (SUPCRT/FLASK-AQ)
Sn (LLNL/GWB)
Sn (JNC-TDB/GWB)
Sn[2+]
Sn(OH)2(aq)
Sn(OH)3[-]
Sn(OH)4(aq)
SnOH[+]
Sn(OH)4(aq)
SnOH[+]
Sn(OH)2(aq)
Sn(OH)[-]
Sn[2+]
Sn(OH)5[-]
Sn(OH)6[2-]
Sn[4+]
Sn(c)
Figure 117: Eh-pH diagrams of the system Sn-O-H (1).
Sn = 10
−10
, 298.15K, 10
5
Pa.
242
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sn[2+]
Sn(OH)[+]
Sn(OH)2(aq)
Sn(OH)4(aq)
Sn(OH)5[-]
Sn(OH)3[+]
Sn(w)
HSnO2[-]
Sn(OH)2[++]
Sn (HATCHES/FLASK-AQ)
Figure 118: Eh-pH diagrams of the system Sn-O-H (2).
Sn = 10
−10
, 298.15K, 10
5
Pa.
243
244
Table 73: List of Sr species
FACT
SUPCRT
LLNL
JNC-TDB
Sr[2+], SrOH[+],
Sr(s), Sr(s2),
SrH
2
(s), SrO(s),
SrO
2
(s), Sr(OH)
2
(s)
Sr[2+], SrOH[+]
Sr[2+], SrOH[+],
Sr(OH)
2
(c), SrO(c)
Sr[2+], SrOH[+],
Sr(OH)
2
(aq),
Sr(OH)
2
(s), Sr(c),
SrO(c)
HATCHES
Sr[2+],
Sr(OH)
2
(aq),
SrOH[+], Sr(OH)
2
,
SrO(c)
245
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sr[2+]
SrOH[+]
Sr[2+]
SrOH[+]
SrO2(s)
Sr (FACT/FACTSAGE)
Sr (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sr (LLNL/GWB)
Sr (JNC-TDB/GWB)
Sr[2+]
SrOH[+]
Sr[2+]
SrOH[+]
Figure 119: Eh-pH diagrams of the system Sr-O-H (1).
Sr = 10
−10
, 298.15K, 10
5
Pa.
246
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Sr[2+]
SrOH[+]
Sr (HATCHES/FLASK-AQ)
Figure 120: Eh-pH diagrams of the system Sr-O-H (2).
Sr = 10
−10
, 298.15K, 10
5
Pa.
247
Table 74: List of Tb species
FACT
SUPCRT
LLNL
JNC-TDB
Tb[3+], Tb(s),
Tb(s2), TbO
2
(s),
Tb
2
O
3
(s), Tb
6
O
11
(s),
Tb
7
O
12
(s)
Tb[3+], Tb[4+],
Tb[2+], TbOH[2+],
TbO[+], TbO
2
H(aq),
TbO
2
[-]
248
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Tb[3+]
Tb2O3(s)
TbO2(s)
Tb6O11(s)
Tb7O12(s)
Tb[3+]
TbOH[2+]
TbO[+]
TbO2H(aq)
TbO2[-]
Tb (FACT/FACTSAGE)
Tb (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Tb (LLNL/GWB)
Tb (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 121: Eh-pH diagrams of the system Tb-O-H.
Tb = 10
−10
, 298.15K, 10
5
Pa.
249
250
Table 75: List of Tc species
FACT
SUPCRT
LLNL
JNC-TDB
Tc(s), TcO
2
(s), TcO
3
(s), Tc
2
O
7
(s)
TcO
4
[-]
TcO
4
[-], Tc[3+],
TcO[2+], TcO
4
[2-],
TcO
4
[3-], TcO(OH)
2
(aq), TcOOH
[+], [TcO(OH)
2
]
2
(a
q),
HTcO
4
(s), Tc(OH)
2
(s)
Tc(OH)
3
(s), T
c(c)
Tc
2
O
7
(s), Tc
3
O
4
(s)
Tc
4
O
7
(s), TcO
2
*2H
2
O
(am)
TcO
3
(s), TcOH(s)
TcO[2+], TcO
4
[2-],
TcO
4
[-], TcO(OH)[+],
TcO(OH)
2
(aq), TcO(O
H)
3
[-], Tc(c), TcO
2
(c), TcO
216
H
2
(s), Tc
2
O
7
(c), Tc
2
O
7
H
2
O(s),
Tc(g), TcO(g), Tc
2
O
7
(g)
HATCHES
OECD-NEA
OECD-NEA update
TcO[2+], Tc[3+], T
cO
4
[-], TcO(OH)[+],
TcO(OH)
2
(aq), TcO(O
H)
3
[-], HTcO
4
(s), T
c(c), Tc(OH)
2
, Tc(O
H)
3
, Tc
2
O
7
, Tc
2
O
7
*H
2
O,
Tc
3
O
4
, Tc
4
O
7
, TcO
2
am,
TcO
21
*6H
2
O, TcO
3
, T
cOH
TcO
4
[-], TcO
4
[2-],
TcO
4
[3-], TcO(OH)
[+], TcO(OH)
2
(aq),
TcO(OH)
3
[-], Tc(c),
TcO
2
(c), Tc
2
O
7
(c), T
cO
2
*1.6H
2
O(s), Tc
2
O
7
H
2
O(s)
TcO
4
[-], TcO[2+], T
cO
4
[2-], TcO(OH)[+],
TcO(OH)
2
(aq), TcO
(OH)
3
[-], Tc(cr), T
cO
2
(cr), Tc
2
O
7
(cr),
TcO
2
*1.6H
2
O(s), Tc
2
O
7
H
2
O(s)
Remarks
JNC-TDB: Given reaction of TcO
216
H
2
in the database file suggests its formula as
TcO
3.6
H
3.2
.
251
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
TcO4[-]
Tc (FACT/FACTSAGE)
Tc (SUPCRT/FLASK-AQ)
Tc (LLNL/GWB)
Tc (JNC-TDB/GWB)
TcO4[-]
TcO[2+]
TcOOH[+]
Tc(s)
Tc3O4(s)
TcOH(s)
TcO[2+]
TcO4[-]
TcO(OH)[+]
TcO(OH)2(aq)
TcOOH3[-]
Tc(c)
NO AQUEOUS SPECIES DATA
Figure 122: Eh-pH diagrams of the system Tc-O-H (1).
Tc = 10
−10
, 298.15K, 10
5
Pa.
252
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
TcO4[-]
TcO2(c)
Tc(cr)
TcO(OH)[+]
TcO(OH)3[-]
Tc (OECD-NEA/FLASK-AQ)
TcO4[-]
TcO[2+]
TcO(OH)[+]
Tc3O4(s)
Tc4O7(s)
TcOH
Tc(c)
Tc (HATCHES/FLASK-AQ)
TcO4[-]
TcO2(cr)
Tc(cr)
TcO(OH)3[-]
TcO[2+]
Tc (OECD-NEA update/FLASK-AQ)
Figure 123: Eh-pH diagrams of the system Tc-O-H (2).
Tc = 10
−10
, 298.15K, 10
5
Pa.
253
Table 76: List of Te species
FACT
SUPCRT
LLNL
JNC-TDB
TeO
3
[2-],
Te(OH)
3
[+], Te(s),
TeO
2
(s), H
2
TeO
4
(s)
254
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Te(s)
TeO3[2-]
Te(OH)3[+]
H2TeO4(s)
NO DATA
Te (FACT/FACTSAGE)
Te (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Te (LLNL/GWB)
Te (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 124: Eh-pH diagrams of the system Te-O-H.
Te = 10
−10
, 298.15K, 10
5
Pa.
255
256
Table 77: List of Th species
FACT
SUPCRT
LLNL
JNC-TDB
Th[4+], Th(s),
Th(s2), ThH
2
(s),
ThO
2
(s)
Th[4+]
Th[4+],
Th(OH)
2
[2+],
Th(OH)
3
[+],
Th(OH)
4
(aq),
Th
2
(OH)
2
[6+],
Th
4
(OH)
8
[8+],
Th
6
(OH)
15
[9+],
ThOH[3+]
Th(OH)
4
(c),
ThO
2
(s),
Thorianite
Th[4+],
Th(OH)
4
(aq),
ThO
2
(am), ThO
2
(c)
HATCHES
Th[4+],
Th(OH)[3+],
Th(OH)
2
[2+],
Th(OH)
3
[+],
Th(OH)
4
(aq),
Th
2
(OH)
2
[6+],
Th
4
(OH)
8
[8+],
Th(OH)
4
, ThO
2
,ThO
2
(c)
257
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Th[4+]
ThO2(s)
Th[4+]
Th (FACT/FACTSAGE)
Th (SUPCRT/FLASK-AQ)
Th (LLNL/GWB)
Th (JNC-TDB/GWB)
Th[4+]
Thorianite
Th[4+]
ThO2(c)
Figure 125: Eh-pH diagrams of the system Th-O-H (1).
Th = 10
−10
, 298.15K, 10
5
Pa.
258
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
ThO2(c)
Th[4+]
Th (HATCHES/FLASK-AQ)
Figure 126: Eh-pH diagrams of the system Th-O-H (2).
Th = 10
−10
, 298.15K, 10
5
Pa.
259
Table 78: List of Tl species
FACT
SUPCRT
LLNL
JNC-TDB
Tl[+], Tl[3+],
TlOH(aq),
TlOH[2+],
Tl(OH)
2
[+], Tl(s),
Tl(s2), Tl
2
O(s),
Tl
2
O
3
(s), Tl
2
O
4
(s),
TlOH(s), Tl(OH)
3
(s)
Tl[+], Tl[3+],
TlOH(aq),
TlOH[2+], TlO[+],
HTlO
2
(aq), TlO
2
[-]
Tl[+]
260
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
TlOH(aq)
HTlO2(aq)
TlO2[-]
Tl2O4(s)
Tl[+]
Tl (FACT/FACTSAGE)
Tl (SUPCRT/FLAKS-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Tl (LLNL/GWB)
Tl (JNC-TDB/GWB)
NO DATA
Tl[+]
Figure 127: Eh-pH diagrams of the system Tl-O-H.
Tl = 10
−10
, 298.15K, 10
5
Pa.
261
Table 79: List of Tm species
FACT
SUPCRT
LLNL
JNC-TDB
Tm[3+], Tm(s),
Tm
2
O
3
(s), Tm
2
O
3
(s2),
Tm
2
O
3
(s3)
Tm[3+], Tm[4+],
Tm[2+], TmOH[2+],
TmO[+], TmO
2
H(aq),
TmO
2
[-]
262
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Tm[3+]
Tm2O3(s)
Tm[3+]
TmOH[2+]
TmO[+]
TmO2H(aq)
TmO2[-]
Tm (FACT/FACTSAGE)
Tm (SUPCRT/FLASK-AQ)
Tm (LLNL/GWB)
Tm (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 128: Eh-pH diagrams of the system Tm-O-H.
Tm = 10
−10
, 298.15K, 10
5
Pa.
263
264
Table 80: List of U species
FACT
SUPCRT
LLNL
JNC-TDB
U[3+], U[4+], UO
2
[+], UO
2
[2+], UOH[3
+], HO
3
U[+], H
3
O
3
U
[+], H
5
O
5
U[-], H
2
O
2
U
[2+], H
2
O
6
U
2
[2+], H
5
O
11
U
3
[+], H
7
O
13
U
3
[-],
U(s), U(s2), U(s3),
UH
3
(s), UO
3
(s), U
3
O
8
(s), U
4
O
9
(s), UO
3
(H
2
O)(s), UO
3
(H
2
O)
2
(s),
UO
2
(s)
U[3+], U[4+], UO
2
[+], UO
2
[2+], UOH[3
+], UO
2
OH[+], HUO
2
[+], HUO
3
[-], UOH[2
+], UO[+], HUO
2
(aq),
UO[2+], UO
2
(aq), U
O
2
OH(aq), UO
3
[-], U
O
3
(aq), HUO
4
[-], UO
4
[2-], UO
2
(Uranitite)
U[4+], U[3+], UO
2
[+]
UO
2
[2+],
(UO
2
)
2
(OH)
2
[2+],
(UO
2
)
3
(OH)
4
[2+],
(UO
2
)
3
(OH)
5
[+],
(UO
2
)
3
(OH)
7
[-],(UO
2
)
4
(OH)
7
[+], U(OH)
2
[2
+], U(OH)
3
[+], U(OH)
4
(aq), U
(OH)
5
[-], U
6
(OH)
15
[9
+], UO
2
OH[+], UOH[3
+], Gummite, Schoep
ite, U(c,alph), U
3
O
8
(c,alph), U
4
O
9
(c),
UO
2
(OH)
2
(c,bet), UO
2
(am) UO
3
(c,
gamma), Uraninite
U[4+], U[3+], UO
2
[+], UO
2
[2+], UO
2
(OH)
3
(aq),
UO
2
(OH)
4
(aq), (UO
2
)
2
OH(aq), (UO
2
)
2
(OH)
2
[2+], (UO
2
)
3
(OH)
4
[2
+], (UO
2
)
3
(OH)
5
[+],
(UO
2
)
3
(OH)
7
[-], (UO
2
)
4
(OH)
7
[+], UO
2
OH[+],
UO
2
(OH)
2
(aq), UOH[3
+], U(OH)
4
(aq),
UO
2
(am), UO
3
(alpha),
UO
3
(beta),
UO
3
(gamma), UO
3.0.9
H,
UO
3.2
H2O, UO
2
(OH)
2
, U(c), UO
2
(c)
UO
2.25
(b), UO
2.25
(c),
UO
2.3333
, UO
2.6667
, UH
3
(beta), U(g), UO(g),
UO
2
(g), UO
3
(g)
HATCHES
OECD-NEA
OECD-NEA update
U[4+], UO
2
[+], UO
2
[2+], U(OH)[3+], U
(OH)
4
(aq), U
6
(OH)
15
[9+], Ul(OH)
2
(aq),
Ul(OH)
3
[-], Ul(OH)
4
[2-], Ul
2
(OH)
2
[2+],
Ul
2
OH[3+], Ul
3
(OH)
4
[2+], Ul
3
(OH)
5
[+],
Ul
3
(O H)
7
[-], Ul
4
(OH)
7
[+], UlOH[+], Gumm
ite, Schoepite, U
(c,alph), U
3
O
8
, U
4
O
9
,
UO
2
(am), UO
2
(c), U
O
2
(OH)
2
, UO
2
OH, UO
3
,
UO
3
*2H
2
O, Uraninite
U[4+], U[3+], UO
2
[+], UO
2
[2+], UOH[3
+], UO
2
OH[+], U(OH)
4
(aq), UO
2
(OH)
3
[-],
UO
2
(OH)
4
[2-], (UO
2
)
2
OH[3+], (UO2)
2
(OH)
2
[2+], (UO2)
3
(OH)
4
[2
+], (UO2)
3
(OH)
5
[+],
(UO2)
3
(OH)
7
[-], (UO
2)
4
(OH)
7
[+], U(c),
UO
2
(c), UO
2.25
(c), UO
2.25
(beta), UO
2.3333
(be
ta), UO
2.6667
(c), UO
3
(alpha), UO
3
(beta),
UO
3
(gamma), UH
3
(bet
a), UO
3
*0.9H
2
O(alph
a), UO
2
(OH)
2
(beta),
UO
3
*2H
2
O(c)
U[4+], U[3+], UO2
[+], UO
2
[2+], UOH[3
+], UO
2
OH[+], UO
2
(O
H)
2
(aq), U(OH)
4
(aq),
UO
2
(OH)
3
[-], UO
2
(OH)
4
[2-], (UO
2
)
2
OH[3+],
(UO
2
)
2
(OH)
2
[2+], (UO
2
)
3
(OH)
4
[2+], (UO
2
)
3
(OH)
5
[+], (UO
2
)
3
(OH)
7
[-], (UO
2
)
4
(OH)
7
[+],
U(cr), UO
2
(cr), UO
2.25
(beta), UO
2.25
(cr),
UO
2.3333
(beta), UO
2.66
67
(cr), UO
3
(alpha),
UO
3
(beta), UO
3
(gamm
a), UH
3
(beta), UO
3
*
0.9H
2
O(alpa), UO
2
(O
H)
2
(beta), UO
3
*2H
2
O
(cr)
Rmarks
HATCHES: Ul stands for UO2.
JNC-TDB: Given reaction of UO
3.0.9
H
in the database file suggests its formula as
UO
3
H.
Given reaction of UO
3.2
H
2
O in the database file suggests its formula as UO
3
*2H
2
O.
UO
2.25
(b) may be UO
2.25
(beta)?
265
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
UO2[2+]
UO2[+]
UOH[3+]
UO2(s)
U[3+]
H5O5U[-]
H7O13U3[-]
UO2[2+]
UO3(aq)
HUO4[-]
UO4[2-]
UO2(aq)
UOH[-3]
U[4+]
HUO3[-]
UO2(s)
U (FACT/FACTSAGE)
U (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
U (LLNL/GWB)
U (JNC-TDB/GWB)
U[4+]
U[3+]
UO2[+]
UO2[2+]
(UO2)3(OH)7[-]
U(OH)5[-]
UO2OH[+]
UOH[3+]
U4O9(s)
Uraninite
UO2[2+]
UO2(OH)2(aq)
UO2(OH)3[-]
UO2(OH)4[2-]
UO2(cr)
UOH[3+]
U[3+]
U[4+]
Figure 129: Eh-pH diagrams of the system U-O-H (1).
U = 10
−10
, 298.15K, 10
5
Pa.
266
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
UO2(OH)3[-]
UO2(OH)4[2-]
UO2OH[+]
UO2[2+]
U(OH)4(aq)
UOH[3+]
U[4+]
U[3+]
U (OECD-NEA/FLASK-AQ)
UO2[2+]
UO2(OH)4(aq)
U(OH)[3+]
U[4+]
U (HATCHES/FLASK-AQ)
UO2(OH)3[-]
U(OH)4(aq)
UO2(OH)4[2-]
UO2(cr)
UO2(OH)3[-]
UO2OH[+]
UO2(OH)2(aq)
UO2(OH)4[2-]
UO2[2+]
UOH[3+]
U[3+]
UO2.25(cr)
U[4+]
U (OECD-NEA update/FLASK-AQ)
Figure 130: Eh-pH diagrams of the system U-O-H (2).
U = 10
−10
, 298.15K, 10
5
Pa.
267
268
Table 81: List of V species
FACT
SUPCRT
LLNL
JNC-TDB
VO[2+], VO
2
[+],
VO
4
[3-], HVO
4
[2-],
VO
3
[-], VO
4
[-],
V
2
O
7
[4-],
VOH
2
O
2
[3+],
HVO
4
(aq), H
2
VO
4
[+],
HV
2
O
7
[3-], H
3
V
2
O
7
[-],
HV
10
O
28
[5-],
H
2
V
10
O
28
[4-], V(s),
VO(s), VO
2
(s),
VO
2
(s2), V
2
O
3
(s),
V
2
O
4
(s), V
2
O
4
(s2),
V
2
O
5
(s), V
3
O
5
(s),
V
4
O
7
(s)
VO[2+], VO
2
[+],
VO
4
[3-], HVO
4
[2-],
V[3+], V[2+],
H
3
VO
4
(aq), H
2
VO
4
[-],
VO[+], VOH[+],
VOH[2+], VOOH[+]
V[3+], VO[2+],
VO
4
[3-],
(VO)
2
(OH)
2
[2+],
(VO)
2
(OH)
5
[-],
V(OH)2[+],
V
2
(OH)
2
[4+],
VO(OH)
3
(aq),
VO
2
(OH)
2
[-], VO
2
[+],
VO
3
OH[2-], VOH[2+],
VOOH[+], V
2
O
3
(c),
V
2
O
4
(c), V
2
O
5
(c),
V
3
O
5
(c), V
4
O
7
(c)
HATCHES
VO[2+], V[3+],
VO
2
[+], VO
4
[3-],
V
2
(OH)
2
[4+],
VO(OH)[+],
VO(OH)
3
(aq),
VO)
2
(OH)
2
[2+],
VO
2
(OH)
2
[-],
VO
3
(OH)[2-],
VOH[2+], V(OH)
3
,
V
2
O
3
(c), V
2
O
4
(c),
V
2
O
5
(c), V
3
O
5
(c),
V
4
O
7
(c), VO(OH)
2
269
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
VO[2+]
VO(s)
V2O3(s)
V3O5(s)
VO3[-]
VO4[-]
VO2[+]
HVO4[2-]
VO4[3-]
H2VO4[-]
H3VO4(aq)
HVO4[2-]
VO4[3-]
VO[2+]
VO2[+]
V[3+]
VOH[2+]
VO[+]
VOOH[+]
VOH[+]
V[2+]
V (FACT/FACTSAGE)
V (SUPCRT/FLASK-AQ)
V (LLNL/GWB)
V (JNC-TDB/GWB)
V[3+]
VO[2+]
VO4[3-]
(VO)2(OH)5[-]
V(OH)2[+]
VO(OH)3(aq)
VO2(OH)2[-]
VO2[+]
VO3OH[2-]
VOH[2+]
V2O3(s)
NO DATA
Figure 131: Eh-pH diagrams of the system V-O-H (1).
V = 10
−10
, 298.15K, 10
5
Pa.
270
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
VO2[+]
VO(OH)3(aq)
VO2(OH)2[-]
VO3(OH)[2-]
VO[2+]
VO(OH)[+]
V[3+]
VOH[2+]
V2O3(c)
V (HATCHES/FLASK-AQ)
Figure 132: Eh-pH diagrams of the system V-O-H (2).
V = 10
−10
, 298.15K, 10
5
Pa.
271
Table 82: List of W species
FACT
SUPCRT
LLNL
JNC-TDB
WO
4
[2-], W(s),
WO
2
(s), WO
3
(s),
WO
3
(s2), O
2
W(OH)
2
(s)
WO
4
[2-], HWO
4
[-]
272
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
WO4[2-]
HWO4[-]
WO4[2-]
O2W(OH)2(s)
WO2(s)
W(s)
W (FACT/FACTSAGE)
W (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
W (LLNL/GWB)
W (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 133: Eh-pH diagrams of the system W-O-H.
W = 10
−10
, 298.15K, 10
5
Pa.
273
Table 83: List of Y species
FACT
SUPCRT
LLNL
JNC-TDB
Y[3+], YOH[2+],
Y
2
(OH)
2
[4+], Y(s),
Y(s2), YH
2
(s),
YH
3
(s), Y
2
O
3
(s),
Y
2
O
3
(s2), YO
3
H
3
(s)
Y[3+], YOH[2+],
YO[+], HYO
2
(aq),
YO
2
[-]
274
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Y[3+]
Y(OH)[2+]
YO3H3(s)
Y[3+]
YOH[2+]
YO[+]
HYO2(aq)
YO2[-]
Y (FACT/FACTSAGE)
Y (SUPCRT/FLASK-AQ)
Y (LLNL/GWB)
Y (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 134: Eh-pH diagrams of the system Y-O-H.
Y = 10
−10
, 298.15K, 10
5
Pa.
275
Table 84: List of Yb species
FACT
SUPCRT
LLNL
JNC-TDB
Yb[2+], Yb[3+],
Yb(s), Yb(s2),
Yb
2
O
3
(s), Yb
2
O
3
(s2),
Yb
2
O
3
(s3)
Yb[2+], Yb[3+],
Yb[4+], YbOH[2+],
YbO[+], YbO
2
H(aq),
YbO
2
[-]
276
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Yb[3+]
YbOH[2+]
YbO2H(aq)
YbO2[-]
Yb[3+]
Yb (FACT/FACTSAGE)
Yb (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Yb (LLNL/GWB)
Yb (JNC-TDB/GWB)
NO DATA
NO DATA
Figure 135: Eh-pH diagrams of the system Yb-O-H.
Yb = 10
−10
, 298.15K, 10
5
Pa.
277
278
Table 85: List of Zn species
FACT
SUPCRT
LLNL
JNC-TDB
Zn[2+], ZnO
2
[2-],
ZnOH[+], HZnO
2
[-],
Zn(OH)
2
(aq), ZnO(s),
Zn(s), Zn(OH)
2
(s),
Zn(OH)
2
(s2),
Zn(OH)
2
(s3)
Zn[2+], ZnO
2
[2-],
ZnOH[+], HZnO
2
[-],
ZnO(aq),
ZnO(Zincite)
Zn[2+]
HATCHES
Zn[2+],
Zn(OH)
2
(aq),
Zn(OH)
3
[-],
Zn(OH)
4
[2-],
Zn
2
(OH)
6
[2-],
Zn
2
OH[3+], ZnO
2
[2-
], ZnOH[+],Zincite,
Zn(OH)
2
279
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Zn[2+]
Zn(OH)2(aq)
HZnO2[-]
ZnO2[2-]
Zn[2+]
ZnOH[+]
HZnO2[-]
ZnO2[2-]
Zn (FACT/FACTSAGE)
Zn (SUPCRT/FLASK-AQ)
Zn (LLNL/GWB)
Zn (JNC-TDB/GWB)
Zn[2+]
NO DATA
Figure 136: Eh-pH diagrams of the system Zn-O-H (1).
Zn = 10
−10
, 298.15K, 10
5
Pa.
280
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Zn[2+]
Zn(OH)2(aq)
Zn(OH)3[-]
Zn(OH)4[2-]
Zn (HATCHES/FLASK-AQ)
Figure 137: Eh-pH diagrams of the system Zn-O-H (2).
Zn = 10
−10
, 298.15K, 10
5
Pa.
281
282
Table 86: List of Zr species
FACT
SUPCRT
LLNL
JNC-TDB
ZrO[2+], Zr(s),
Zr(s2), ZrH
2
(s),
ZrO
2
(s), ZrO
2
(s2),
ZrO
2
(s3)
ZrO[2+], Zr[4+],
ZrOH[3+], HZrO
2
[+],
ZrO
2
(aq), HZrO
3
[-]
Zr(OH)
4
(aq),
Zr(OH)
5
[-], ZrO
2
(am)
HATCHES
Zr[4+],
Zr(OH)[3+],
Zr(OH)
4
(aq),
Zr(OH)
5
[-],
Zr
3
(OH)
4
[8+],
Zr
4
(OH)
8
[8+],
ZrO
2
(am), ZrO
2
(c)
283
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
ZrOH[3+]
ZrO[2+]
HZrO2[+]
ZrO2(aq)
HZrO3[-]
ZrO[2+]
ZrO2(s)
Zr (FACT/FACTSAGE)
Zr (SUPCRT/FLASK-AQ)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Zr (LLNL/GWB)
Zr (JNC-TDB/GWB)
NO DATA
Zr(OH)4(aq)
Zr(OH)5[-]
Figure 138: Eh-pH diagrams of the system Zr-O-H (1).
Zr = 10
−10
, 298.15K, 10
5
Pa.
284
7
9
11
13
5
3
1
0.0
-0.2
-0.4
-0.6
-0.8
0.2
0.4
0.6
0.8
1.0
1.2
pH
Eh(V)
Zr(OH)[3+]
ZrO2(c)
Zr (HATCHES/FLASK-AQ)
Figure 139: Eh-pH diagrams of the system Zr-O-H (2).
Zr = 10
−10
, 298.15K, 10
5
Pa.
285
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