Nickel deposition on γ-Al2O3 model catalysts: An experimental and theoretical investigation

In this investigation, Ni deposition and cluster growth on model catalyst samples (10 nm thick, polycrystalline γ-Al2O3 on Si(100)) were investigated by XPS. Several steps in the binding energy during Ni deposition indicate changes in the cluster growth. The molecular structure of the catalyst was investigated using Density Functional Theory calculations (StoBe) with a cluster model and non-local functional (RPBE) approach. An Al15O40H35 cluster was selected to represent the γ-Al2O3(100) surface. Ni clusters of different size were cut from a Ni(100) surface and deposited on the Al15O40H35 cluster in order to validate the deposition model determined by XPS.