Strain Controlling Catalytic Efficiency …
15
Table 10 Total energies for Fe-doped NiOOH (25%) without strain
ISIF = 0
State
Location 1
Location 2
Location 3
A
−268.639119470
−268.092233284
−268.214462890
B
−263.471512091
−263.056811269
−263.059020964
C
−273.266332369
−273.077631435
−272.969441511
D
−268.365972178
−268.174776774
−268.100610436
ISIF = 2
State
Location 1
Location 2
Location 3
A
–
−268.938895718
–
B
–
−263.863329449
–
C
–
−273.813284709
–
D
–
−268.707960379
–
ISIF = 3
State
Location 1
Location 2
Location 3
A
–
−269.225113106
–
B
–
−264.083848493
–
C
–
−273.955504896
–
D
–
−268.914333181
–
Table 11 Total energies for Fe-doped NiOOH (33%) without strain
ISIF = 0
State
Location 1
Location 2
Location 3
A
−273.188851941
−272.330232519
−272.361282988
B
−268.042121529
−267.314860226
−267.566587658
C
−277.800646260
−277.346778762
−277.534437762
D
−272.893064007
−272.393210149
−272.613041270
ISIF = 2
State
Location 1
Location 2
Location 3
A
−274.077336421
−273.728052378
−273.723054053
B
−268.936066918
−268.543847627
−268.751477211
C
−278.611073572
−278.149205346
−278.752103441
D
−273.705106415
−273.475916329
−273.802504956
ISIF = 3
State
Location 1
Location 2
Location 3
A
–
−273.887467044
−274.032877805
B
–
−268.659105037
−268.959431859
C
–
−278.572661789
−278.854058953
D
–
−273.509363976
−273.889105394