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Int. J. Mol. Sci. 2009, 10(10), 4310-4329; doi:10.3390/ijms10104310

Modelling Catalyst Surfaces Using DFT Cluster Calculations

* ,
Energy Department, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland
* Author to whom correspondence should be addressed.
Received: 5 August 2009 / Revised: 7 September 2009 / Accepted: 15 September 2009 / Published: 30 September 2009
(This article belongs to the Special Issue Applications of Density Functional Theory)
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We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al2O3, V2O5-WO3-TiO2 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.
Keywords: DFT; cluster model; in situ DRIFTS; in situ XPS; metal-support interactions; reaction mechanism DFT; cluster model; in situ DRIFTS; in situ XPS; metal-support interactions; reaction mechanism
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Czekaj, I.; Wambach, J.; Kröcher, O. Modelling Catalyst Surfaces Using DFT Cluster Calculations. Int. J. Mol. Sci. 2009, 10, 4310-4329.

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