Modelling Catalyst Surfaces Using DFT Cluster Calculations

We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO(2), γ-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 wel...

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Detalles Bibliográficos
Autores principales: Czekaj, Izabela, Wambach, Jörg, Kröcher, Oliver
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2009
Materias:
Review
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2790110/
https://www.ncbi.nlm.nih.gov/pubmed/20057947
http://dx.doi.org/10.3390/ijms10104310
Descripción
Sumario:We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO(2), γ-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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