First principles study on the adsorption of Ptn (n=1–4) on γ-Al2O3(110) surface

Abstract

The density functional theory (DFT) was applied to investigate the adsorption and growth of Ptn (n = 1–4) clusters and hydrogen spillover on γ-Al2O3 surface, which is of importance for many catalysis reactions. It was found that the growth ability of the supported Ptn cluster is weaker than the gas phase Ptn clusters. Basin structures on both of the clean and hydrated surfaces were found to stabilize the Pt clusters. For the hydrated surface, the basin structure, together with the size of Ptn cluster, was also found to take trivial impacts on the hydrogen spillover. The most feasible supplier of H species on the hydrated γ-Al2O3 surface was identified. Additionally, it was interesting to found that there would be an optimized size of the supported Ptn cluster at n > 3.