Ab Initio Investigation of the Adsorption and Dissociation of O-2 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 O-2 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 O-2 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 O-2 adsorption is higher and the dissociation energy barrier of the adsorbed O-2 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.