Modelling catalyst surfaces using DFT cluster calculations / Izabela Czekaj, Jörg Wambach, Oliver Kröcher // International Journal of Molecular Sciences [Dokument elektroniczny]. – 2009, 10, s. 4310-4329 ... więcej

Modelling catalyst surfaces using DFT cluster calculations / Izabela Czekaj, Jörg Wambach, Oliver Kröcher // International Journal of Molecular Sciences [Dokument elektroniczny]. – 2009, 10, s. 4310-4329 : il. (w tym kolor.). – Tryb dostępu: http://www.mdpi.com/1422-0067/10/10/4310. – Bibliogr. 38 poz., Abstr. – Tytuł nr spec.: Applications of density functional theory. – doi: 10.3390/ijms10104310. – ISSN 1661-6596

We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al 2O3, V2O5-WO3-TiO 2 and Ni/Al2O3. Aspects of the metal oxide surface structure and ... więcej

We review our recent theoretical DFT cluster studies of a variety of industrially relevant catalysts such as TiO2, γ-Al 2O3, V2O5-WO3-TiO 2 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.