16
E. K. Hamal and M. C. Toroker
Table 12 Free energies for
Fe-doped NiOOH (42%)
without strain
ISIF = 0
State
Location 1
Location 2
A
−276.602970959
−277.085494169
B
−271.836037714
−271.826767436
C
−281.793942345
−282.048032977
D
−276.878218794
−277.001080058
ISIF = 2
State
Location 1
Location 2
A
−278.432700664
−278.596689198
B
−273.451405292
−273.617558707
C
−283.502154492
−283.544127636
D
−278.586953403
−278.619445201
ISIF = 3
State
Location 1
Location 2
A
–
−278.719636081
B
–
−273.704229612
C
–
−283.560495319
D
–
−278.625820846
Table 13 Free energies and overpotentials for pure NiOOH with or without strain at pH = 0 and
V = 0 V (ions and lattice constants fully relaxed cells)
Reaction
−10%
−5%
0
5%
10%
A to B
1.64
1.60
1.72
1.63
1.87
B to C
2.19
1.59
1.11
0.71
0.13
C to D
1.42
1.47
1.43
1.32
1.39
D to A
-0.74
-0.14
0.24
0.84
1.12
Overpotential
1.08
0.49
0.61
0.52
0.76
Table 14 Free energies and overpotentials for Fe-doped NiOOH (8%) with or without strain at pH
= 0 and V = 0 V (ions and lattice constants fully relaxed cells)
Reaction
−10%
−5%
0
5%
10%
A to B
1.04
1.02
1.42
1.36
1.26
B to C
2.59
2.08
1.48
1.10
0.60
C to D
1.01
0.91
1.14
1.12
1.24
D to A
-0.13
0.50
0.47
0.93
1.41
Overpotential
1.48
0.97
0.37
0.25
0.30