Fig. 5: DFT simulations of CO2RR on Cu–Sn atomic interfaces.
From: Isolated copper–tin atomic interfaces tuning electrocatalytic CO2 conversion
a The theoretical model structures on stepped facets of pure Cu, Cu–Sn surface alloy, bulk alloy and core-shell bulk alloy with adsorbed H*. The dark goldenrod and slate gray balls represent Cu and Sn atoms, respectively. The structures of the intermediates are shown in Supplementary Fig. 15. b The calculated free energy diagrams of CO2-to-CO conversion. c The calculated free energy diagrams of HER. d The theoretical overpotentials of HCOOH, CO, and H2 production on catalysts. e The projected density of states (PDOS) of d orbitals of active Cu atoms at the step edges on pure Cu and Cu–Sn surface alloy. The dotted gray line indicates the Fermi level. The d-band centers (ɛd) are denoted by dashed lines.
