Berlin 2012 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 5: Adsorption on semiconductors, oxides and insulators I

O 5.3: Vortrag

Montag, 26. März 2012, 11:00–11:15, MA 042

Theoretical Investigations of the Interface between Copper and Zinc Oxide — •Björn Hiller and Jörg Behler — Lehrstuhl für Theoretische Chemie, Universitätsstraße 150, 44801 Bochum, Germany

Heterogeneous catalysis is used in many industrial processes for production of main base chemicals. For instance, in methanol synthesis copper clusters on on a zinc oxide support are used. Although this process is of great importance, the microscopic structure of the catalytic system is not known.

In experiments it has been found, that there are strong interactions between the copper particles and the support as the copper entrenches into zinc oxide. A theoretical treatment of interface systems is elaborate due to differences in cell dimensions of the subsystems. This leads to either very large calculations or an artificial stress in the system. Furthermore the entrenching increases the number of possible interfaces which have to be investigated in order to fully understand the system.

To identify the most stable interfaces we need to obtain reliable geometries. For this we suggest an approach that finds possible matching cells and also fully relaxed geometries. Using this technique we present energies for interfaces between low-index copper surfaces and ZnO(1010) and ZnO(1120), respectively.