Ab Initio Investigation of the Adsorption and Dissociation of O₂ on Cu-Skin Cu₃Au(111) Surface

Surface adsorption and dissociation processes can have a decisive impact on the catalytic properties of metal alloys. We have used density functional theory to investigate the adsorption and dissociation of O2 on Cu-skin Cu3Au(111) surface. The calculated results show that the b-f(h)-b adsorption configuration is the most energetically favorable on the Cu-skin Cu3Au(111) surface. For O2 dissociation, there are two thermodynamically favorable dissociation paths. One path is from b-f-b to two O atoms in hcp sites, and the other path is from b-h-b to two O atoms in fcc sites. Moreover, the stability of O2 adsorption is higher and the dissociation energy barrier of the adsorbed O2 is lower as compared to those on the Cu(111) surface. This theoretical work provides valuable guidance for the practical application of Cu-Au alloys as highly efficient CO oxidation catalysts.