Fig. 4: First-principles calculations and operando XAFS characterisation on PSB-CuN3 catalysing CO2RR. | Nature Communications

Fig. 4: First-principles calculations and operando XAFS characterisation on PSB-CuN3 catalysing CO2RR.

From: Continuous electroproduction of formate via CO2 reduction on local symmetry-broken single-atom catalysts

Fig. 4: First-principles calculations and operando XAFS characterisation on PSB-CuN3 catalysing CO2RR.The alternative text for this image may have been generated using AI.

a Electric field effects on the adsorbate bindings on the CuN3C3 structure. b–d Gibbs free-energy diagrams for CO2 electroreduction to CO, HCOOH, H2, CH4 and CH3OH on CuN3C3 structure. The highlights indicate the potential limiting steps. e Magnitudes of the theoretical limiting free-energy differences (ΔGL) for CO, HCOOH, H2 and CH4/CH3OH productions. f Differential charge density and projected density of states for the Cu centre and the bound O atom in the adsorbed *OCHO intermediates supported on CuN3C3 structure. White, grey, blue, red and cyan balls represent H, C, N, O and Cu atoms, respectively. The black dashed line represents the Femi energy level. g Adsorption free energies of ΔG*OCO−, ΔG*COO−, ΔG*OCHO, ΔG*COOH and ΔG*H vs. the descriptor φ. h Thermodynamic relations (volcano) lines for the H2, CO and HCOOH productions as a function of the descriptor φ. i Fourier-transformed magnitudes of operando Cu K-edge EXAFS spectra for PSB-CuN3 recorded at various applied potentials vs. RHE in 0.5 M KHCO3 aqueous solution. a.u., arbitrary units.

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