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), gamma-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.
Czekaj
Izabela
I
Energy Department, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.
Wambach
Jörg
J
Energy Department, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.
Kröcher
Oliver
O
Energy Department, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland.
D002384:Catalysis; D003485:Cyanates / Q000737:chemistry; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics
D003485:Cyanates; D008670:Metals; D010087:Oxides; C005057:isocyanic acid