Fig. 6: DFT calculations on Cu and amorphous Cu.

a Top and side views of amorphous Cu (denoted as a-Cu), where darker colors indicate higher generalized coordination number (GCN) values. The histogram displays GCN in the exposed and hindered sites of the first layer. The dash line indicates the GCN calculated for an ideal Cu (111) surface. b Reaction pathway for ethylene and ethanol production by COR. The orange, red, black and white spheres represent the Cu, O, C, and H atoms, respectively. c The Gibbs free energy changes of ethylene-selective pathway (\(\triangle {{{{{{\rm{G}}}}}}}_{{{{{{{\rm{C}}}}}}}_{2}{{{{{{\rm{H}}}}}}}_{4}}\)) and ethanol-selective pathway (\(\triangle {{{{{{\rm{G}}}}}}}_{{{{{{{\rm{C}}}}}}}_{2}{{{{{{\rm{H}}}}}}}_{5}{{{{{\rm{OH}}}}}}}\)) on a-Cu illustrating the selectivity between two products. d The binding free energies of CH3CHO* (green) and O* + C2H4 (g) (red) vs. GCN values of the active sites of a-Cu. The dashed line in panel d represents the observed correlation between the GCN of active sites and the binding free energies. Relevant source data are provided as a Source Data file.