Modelling Catalyst Surfaces Using DFT Cluster Calculations
AbstractWe 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.
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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.
Czekaj I, Wambach J, Kröcher O. Modelling Catalyst Surfaces Using DFT Cluster Calculations. International Journal of Molecular Sciences. 2009; 10(10):4310-4329.Chicago/Turabian Style
Czekaj, Izabela; Wambach, Jörg; Kröcher, Oliver. 2009. "Modelling Catalyst Surfaces Using DFT Cluster Calculations." Int. J. Mol. Sci. 10, no. 10: 4310-4329.