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 Aux 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.
Keywords: Density functional theory; Nucleation; Single Au atom; γ-Al2O3.
© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.