Fig. 4: DFT calculations for different surfaces regarding the effect of *CO coverage.

a Adsorption configurations and adsorption energies (ΔG_ads) of *CO at Cu(111), Cu₂O(111), Cu⁰/Cu¹⁺ interface boundary at low *CO coverage and Cu⁰/Cu¹⁺ interface boundary at high *CO coverage. b The energy profiles of CO₂ reduced to *CO and the subsequent C-C coupling at the Cu(111), Cu₂O(111) and Cu⁰/Cu¹⁺ interface boundary. c Reaction free energy difference between CO₂ activation, *CO₂⁻ hydrogenation and *COOH dehydrogenation with consequential C-C coupling on Cu⁰/Cu¹⁺ interface boundary at low (orange) and high *CO coverage (gray). The dark brick-red, grey and red spheres represent Cu, C and O atoms respectively. Raw computational and simulation data are provided as Source Data and Supplementary Data 1 files.