title: Tuning the reactivity of a Cu/ZnO nanocatalyst via gas phase pressure.
abstract: By calculation of a thermodynamic phase diagram we provide an atomistic understanding of the morphological changes in ZnO-supported Cu nanocatalysts, which are subject to strong metal-support interactions, in response to the redox properties of the surrounding gas phase, i.e., depending on temperature and pressure. The reactivity, and thus the strong metal-support interactions, of this catalyst is traced back to a redox-state dependent occupation of delocalized ZnO substrate bands and localized Cu cluster states at the Fermi level. It is shown that at the conditions of industrial methanol synthesis complex electronic charge transfer processes across the metal-support interface, driven by morphological and electronic changes, explain the enhanced catalytic reactivity toward CO(2).
authors.affiliation: Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors.forename: Luis
authors.initials: L
authors.lastname: Martínez-Suárez
authors.forename: Johannes
authors.initials: J
authors.lastname: Frenzel
authors.forename: Dominik
authors.initials: D
authors.lastname: Marx
authors.forename: Bernd
authors.initials: B
authors.lastname: Meyer