Table 1 Species concentration corresponding to the onset potential of each site at 298 K and pH = 7.

From: Reaction mechanism and kinetics for CO2 reduction on nickel single atom catalysts from quantum mechanics

Species

Conc. (Ni–N2C2)

Conc. (Ni–N3C1)

Conc. (Ni–N4)

[Ni–SAC] (x0)

0.88736

0.92943

0.99165

[*cis-COOH] (x1)

8.769 × 10−05

4.051 × 10−04

6.471 × 10−08

[*trans-COOH] (x2)

3.221 × 10−06

1.199 × 10−04

1.111 × 10−06

[*CO] (x3)

0.11259

0.07003

0.00835

[*H] (x4)

2.5616 × 10−05

5.087 × 10−05

1.649 × 10−08

Onset potential, Uonset for 10 mA cm−2

−0.84 V

−0.92 V

−1.03 V

  1. The sum of all species concentrations is 1.
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