Modelling catalyst surfaces using DFT cluster calculations.

Czekaj I; Wambach J; Kröcher O

doi:10.3390/ijms10104310

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Journal article

Modelling catalyst surfaces using DFT cluster calculations.

Czekaj I Energy Department, Paul Scherrer Institute, Villigen PSI, Switzerland. izabela.czekaj@psi.ch <izabela.czekaj@psi.ch>
Wambach J
Kröcher O

2010-01-09

Published in:

International journal of molecular sciences. - 2009

English We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO(2), gamma-Al(2)O(3), V(2)O(5)-WO(3)-TiO(2) and Ni/Al(2)O(3). 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.

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