The adsorption of single Au atom and nucleation on γ-Al₂O₃ surfaces

Single-atom catalysts (SACs) in heterogeneous catalysts have attracted increasing attention and the adsorption and nucleation of single atom on the surface are closely related to the performance of the catalyst. The present work employed density functional theory calculations to examine the adsorption of single Au atom and nucleation on γ-Al₂O₃ surfaces at the atomic level. The effect of surface hydroxyls group on the adsorption and nucleation of single Au atom on γ-Al₂O₃ surfaces is explored. It was found that the spillover reactions of surface hydroxyls H atoms with the deposited Au_- are not available on the hydroxylated surface. The interaction of Au to the clean surface is the stronger than to the hydroxylated surface. The even-odd alternations of Au_x and weak binding of single Au atoms to γ-Al₂O₃ leads to large even-numbered Au cluster on the surface. Density of states and electron density difference analysis show that the electronic structure of Au/γ-Al₂O₃ is quite different from the reported Cu and Pd on Al₂O₃.