14
E. K. Hamal and M. C. Toroker
Table 8 Free energy and overpotential calculations for 8% Fe-doped NiOOH with DFT + U and
HSE
Fe-doped
Fe-doped-HSE
State
Etot (eV)
State
Etot(eV)
A_Fe1
−259.3582005
A_Fe1
−409.8879541
B_Fe1
−254.1790687
B_Fe1
−403.6955516
C_Fe1
−263.9666021
C_Fe1
−417.9601061
D_Fe1
−259.0647918
D_Fe1
−412.3470814
Reaction
Delta E
Reaction
Delta E
1 to 2
1.792516013
1 to 2
2.337866376
2 to 3
1.05032738
2 to 3
0.752704934
3 to 4
1.515194474
3 to 4
1.75848851
4 to 1
0.679034288
4 to 1
0.469970216
Reaction
Delta G (eV)
Reaction
Delta G (eV)
1 to 2
1.42251601
1 to 2
1.967866376
2 to 3
1.48032738
2 to 3
1.182704934
3 to 4
1.13519447
3 to 4
1.37848851
4 to 1
0.46903429
4 to 1
0.259970216
Overpotential (eV)
0.37032738
Overpotential (eV)
0.857866376
Table 9 Total energies for Fe-doped NiOOH (8%) without strain
ISIF = 3
State
Location 1
Location 2
Location 3
A
−259.358200504
−258.828440547
−259.190920441
B
−254.179068697
−253.299063879
−253.897770304
C
−263.966602107
−263.472312046
−263.682450524
D
−259.064791839
−258.258684388
−258.687685484