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• The stability of the M-segregated surface is higher than that of the non-segregated and Cu-segregated surfaces under vacuum condition; • The stability of the non-segregated surface is the highest at the CO coverage of 1/4 ML; • The surface-adsorbate binding strength directly affects the surface segregation tendency in a reactive environment. Segregation on the surface of metal alloys has a great influence on their electrochemical and catalytic properties. We have used ab initio calculations based on density-functional theory to study the surface segregation phenomena of Cu 3 M(1 1 1) (M = Au, Ag, and Zn) alloy systems with chemisorbed CO. The calculated results show that the chemical adsorption of CO can substantially change the segregation tendency of Cu 3 M(1 1 1) surface. The stability of the M-segregated surface is higher than that of the non-segregated and Cu-segregated surfaces under vacuum condition, while the stability of the non-segregated surface is the highest at the CO coverage of 1/4 ML. Moreover, the analysis of the CO adsorption behavior and the surface electronic structure indicates that the surface-adsorbate binding strength directly affects the surface segregation tendency in a reactive environment. This study provides a theoretical basis for the practical application of copper-based alloys as CO 2 reduction catalysts. [ABSTRACT FROM AUTHOR]

Highlights: [•] Electronic structure and thermodynamic properties of In1−x B x P alloys have been studied [•] The lattice parameters of the In1−x B x P alloys decrease with B-concentration. [•] The bulk modulus of the In1−x B x P alloys increases with composition x. [•] Band gap shows a transition from ΓΓ to ΓΔ at x =0.611(0.566) for LDA(PBE) functional. [•] Results indicate that In1−x B x P alloys are only stable at unusual high temperatures. [Copyright &y& Elsevier]