title: Nonuniform temperature dependence of the reactivity of disordered VO(x)/kappa-Al2O3(001) surfaces: a density functional theory based Monte Carlo study.
abstract: Periodic density functional theory (DFT) calculations concerning VO(x)/kappa-Al(2)O(3)(001) surfaces are used for parametrizing Monte Carlo simulations performed on a mesoscopic scale surface sample (41.95x48.80 nm(2)). New structural and chemical information are then obtained that are not accessible from DFT calculations: segregation, short- and long-range ordering, and the effect of the temperature on the reducibility. The reducibility of the surface is investigated for locating chemical potential regions where the catalyst is especially reactive for oxidation reactions. Comparison with the V(2)O(5)(001) surface at catalytic conditions (800 K, 1 bar) is performed. The reducibility exhibits an unexpectedly strong temperature dependence.
authors.affiliation: Institut für Chemie Unter den Linden 6, Humboldt-Universität zu Berlin, D-10099 Berlin, Germany. remy.fortrie@univ-cezanne.fr
authors.forename: Rémy
authors.initials: R
authors.lastname: Fortrie
authors.forename: Tanya K
authors.initials: TK
authors.lastname: Todorova
authors.forename: M Verónica
authors.initials: MV
authors.lastname: Ganduglia-Pirovano
authors.forename: Joachim
authors.initials: J
authors.lastname: Sauer