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

Review

Modelling Catalyst Surfaces Using DFT Cluster Calculations

Izabela Czekaj* , Jörg Wambach and Oliver Kröcher

Energy Department, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland

* Author to whom correspondence should be addressed.

Received: 5 August 2009; in revised form: 7 September 2009 / Accepted: 15 September 2009 / Published: 30 September 2009

(This article belongs to the Special Issue Applications of Density Functional Theory)

Download PDF Full-Text [460 KB, uploaded 30 September 2009 14:51 CEST]

Abstract: 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

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