First-principles investigation on Aun(ZnO)42 (n = 6-16) core-shell nanoparticles: Structure stability and catalytic activity

Abstract

A family of Aun(ZnO) (-16) cluster-assembled nanoparticles are studied by density-functional theory calculations. Different sizes, up to 100 atoms, are considered for several compositions. For each n, we design and construct a converged model for Aun(ZnO) to analyze the coupling effect of adding Au atoms into ZnO outer shell. Among the optimized geometrical structures, we find that (ZnO) has the most stable structure. The electronic properties, optical properties and catalytic activity of the (ZnO) core-shell have been systematically investigated, which also shows consistency with the experimental results. It is found that forming a core-shell structure enhances the visible-light photocatalytic ability and (ZnO) core-shell structure has a high catalytic efficiency for the reaction CO oxidation.