Table 7 The reaction free energies of the first two steps of OER mechanisms R1 and R2 (see the text)

From: Low-spin state of Fe in Fe-doped NiOOH electrocatalysts

Reaction pathway

System

step 1

step 2

R1

Ni

2.67 (η = 1.44)

1.74

 

Fe(HS)

2.38 (η = 1.15)

1.75

 

Fe(LS)

2.62

2.09

R2

Ni

1.22

2.00 (η = 0.77)

 

Fe(HS)

0.47

2.81

 

Fe(LS)

1.43

1.65 (η = 0.42)

  1. Ni, Fe(HS), and Fe(LS) mark the values computed for the pure, Fe(HS)- and Fe(LS)-doped β-NiOOH(0001) surfaces, respectively. The number in the brackets represents the overpotentials of OER (η, in V) determined for the potential-determining step (marked in bold). The unit is eV.
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