Strain Controlling Catalytic Efficiency …
17
Table 15 Free energies and overpotentials for Fe-doped NiOOH (25%) 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
1.74
1.74
1.38
1.38
1.31
B to C
1.73
1.58
1.40
1.36
1.12
C to D
1.57
1.28
1.27
1.19
1.03
D to A
−0.54
−0.09
0.45
0.58
1.05
Overpotential
0.63
0.63
0.29
0.27
0.20
Table 16 Free energies and overpotentials for Fe-doped NiOOH (33%) 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
1.52
1.33
1.32
1.21
1.55
B to C
1.47
1.82
1.37
1.22
0.80
C to D
2.16
1.31
1.20
1.17
1.10
D to A
−0.64
0.03
0.62
0.91
1.06
Overpotential
1.05
0.71
0.26
0.11
0.44
Table 17 Free energies and overpotentials for Fe-doped NiOOH (42%) 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
1.30
1.48
1.26
1.54
1.63
B to C
1.48
1.37
1.41
1.30
1.23
C to D
1.83
1.31
1.17
1.20
1.10
D to A
−0.11
0.36
0.67
0.47
0.54
Overpotential
0.72
0.37
0.30
0.43
0.52