Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 54: Computational Materials Modelling - Defects & Interfaces II

MM 54.1: Talk

Thursday, March 14, 2013, 11:45–12:00, H24

Neural Network Studies of the Interface between Copper and Zinc Oxide — •Björn Hiller, Nongnuch Artrith, and Jörg Behler — Lehrstuhl für Theoretische Chemie Ruhr-Universität Bochum, Universitätsstraße 150, 44801 Bochum, Germany

Despite its importance as a catalyst in e.g. the methanol synthesis, the atomistic structure of copper clusters supported at zinc oxide is not fully understood. It was experimentally shown that copper entrenches into the zinc oxide upon heating. This indicates strong interactions between the copper particles and the underlying support, whose origins and implications are not resolved up to now. Theoretical studies of such systems is demanding due to the inherent problem of the lattice mismatch between the subsystems. Using standard DFT calculations one is currently limited to a few hundred atoms which only allows to investigate rather small interfaces. In the present work we explore the applicability of more efficient Neural Network potentials to describe the structural and energetic properties of a variety of copper-zinc oxide interface models.