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
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author Czekaj, Izabela
Wambach, Jörg
Kröcher, Oliver
author_facet Czekaj, Izabela
Wambach, Jörg
Kröcher, Oliver
author_sort Czekaj, Izabela
collection PubMed
description 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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spelling pubmed-27901102010-01-07 Modelling Catalyst Surfaces Using DFT Cluster Calculations Czekaj, Izabela Wambach, Jörg Kröcher, Oliver Int J Mol Sci Review 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. Molecular Diversity Preservation International (MDPI) 2009-11-20 /pmc/articles/PMC2790110/ /pubmed/20057947 http://dx.doi.org/10.3390/ijms10104310 Text en © 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Review
Czekaj, Izabela
Wambach, Jörg
Kröcher, Oliver
Modelling Catalyst Surfaces Using DFT Cluster Calculations
title Modelling Catalyst Surfaces Using DFT Cluster Calculations
title_full Modelling Catalyst Surfaces Using DFT Cluster Calculations
title_fullStr Modelling Catalyst Surfaces Using DFT Cluster Calculations
title_full_unstemmed Modelling Catalyst Surfaces Using DFT Cluster Calculations
title_short Modelling Catalyst Surfaces Using DFT Cluster Calculations
title_sort modelling catalyst surfaces using dft cluster calculations
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2790110/
https://www.ncbi.nlm.nih.gov/pubmed/20057947
http://dx.doi.org/10.3390/ijms10104310
work_keys_str_mv AT czekajizabela modellingcatalystsurfacesusingdftclustercalculations
AT wambachjorg modellingcatalystsurfacesusingdftclustercalculations
AT krocheroliver modellingcatalystsurfacesusingdftclustercalculations

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