Modelling catalyst surfaces using DFT cluster calculations

Abstract

We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al 2O3, V2O5-WO3-TiO 2 and Ni/Al2O3. Aspects of the metal oxide surface structure and the stability and structure of metal clusters on the support are discussed as well as the reactivity of surfaces, including their behaviour upon poisoning. It is exemplarily demonstrated how such theoretical considerations can be combined with DRIFT and XPS results from experimental studies. © 2009 by the authors; licensee Molecular Diversity Preservation International.