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O: Fachverband Oberflächenphysik

O 97: Heterogeneous catalysis II

O 97.7: Talk

Friday, March 18, 2011, 12:45–13:00, PHY C213

Theoretical Investigations on the Structure of Copper Catalysts at Zinc Oxide Surfaces — •Björn Hiller and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44801 Bochum, Deutschland

The Cu@ZnO system is an important catalyst, e.g. in methanol synthesis. From experiments it is known that the structure of the copper particles strongly depends on the gas phase composition. In addition there is some evidence for strong interactions between the copper particles and the oxide support. To understand this system it is crucial to investigate the structure of the involved copper surfaces in different gaseous environments and the structure of the interface between the copper particles and the zinc oxide support.

Using density-functional theory we determine the relative stabilities of a variety of possible oxygen and hydrogen adsorbate phases on copper surfaces to predict the shape of copper clusters under catalytic conditions. Moreover some results concerning the structure of the interface between copper and zinc oxide are presented.