Table 2 QM derived binding energy shift for N 1s for different bonding sites with nickel.

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

Type of Ni-sites

Reference value

Ni–N2C2

Ni–N3C1

Ni–N4

Graphitic N

Calculated ΔBE, eV for N 1s

0 (pyridinic N)

+0.96

+1.05

+1.18

+2.76

Experimental16,20,26,51

398.0–398.5 eV

+0.9–1.3

+2.5–3.5

  

Calculated BE shift for C 1s

0 (graphene)

−1.21

−0.62

–

–

Calculated BE shifts for Ni 2p

0 (Ni atom)

+0.28

+0.50

+0.90

–

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