Fig. 4: DFT calculations.
From: Turning copper into an efficient and stable CO evolution catalyst beyond noble metals
a The calculated adsorption energy and structures of CO* on Cu92Sb5Pd3 (211), Cu92Sb5Pd3 (211)−1 and Cu92Sb5Pd3 (211)−2, where the dashed lines refer to the adsorption energy of CO* on Cu (211) (−0.20 eV), Cu97Pd3 (211) (−0.18 eV) and Cu95Sb5 (211) (−0.11 eV). CO2RR to CO on Cu92Sb5Pd3 (211)−1 (b) and Cu92Sb5Pd3 (211)−2 (c). The initial (IS), transition (TS), and final (FS) structures are shown as insets, where Cu, Sb, Pd, C, O, and H are represented in orange, purple, green, gray, red, and white, respectively. The symbols with the same color represent the same atoms in figures a–c. d Theoretical rates of CO production on Cu92Sb5Pd3 (211)−1 and Cu92Sb5Pd3 (211)−2, where the dashed lines refer to lg(TOF) on Cu (211) (4.89), Cu97Pd3 (211) (5.09) and Cu95Sb5 (211) (5.54).
