Understanding the role of Au in the selective hydrogenation of acetylene on trimetallic PdAgAu catalytic surface

Abstract In this work, we used density functional theory calculations to comprehensively study the influence of Au on adsorption property, electronic structure and catalytic performance of trimetallic PdAgAu/Pd(111) surface. The results indicated that Au can not only isolate the contiguous Pd atoms, but also bind with acetylene. Furthermore, due to the high electronegativity of Au, the interaction between the surface and ethylene is weakened. Thus, through the geometric and electronic effects, Au addition endows the surface with strong and weak bonding to acetylene and ethylene, respectively, and also enhanced reactivity and selectivity in acetylene selective hydrogenation reaction.