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O: Fachverband Oberflächenphysik

O 59: Poster Session II (Nanostructures at surfaces: Dots, particles, clusters; Nanostructures at surfaces: arrays; Nanostructures at surfaces: Wires, tubes; Nanostructures at surfaces: Other; Plasmonics and nanooptics; Metal substrates: Epitaxy and growth; Metal substrates: Solid-liquid interfaces; Metal substrates: Adsoprtion of organic / bio molecules; Metal substrates: Adsoprtion of inorganic molecules; Metal substrates: Adsoprtion of O and/or H; Metal substrates: Clean surfaces; Density functional theory and beyond for real materials)

O 59.106: Poster

Mittwoch, 24. März 2010, 17:45–20:30, Poster B1

DFT Studies on the Oxygen Adsorption at Copper Surfaces — •Björn Hiller, Nongnuch Artrith, and Jörg Behler — Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany

Oxide-supported copper clusters are important catalysts used for example in methanol synthesis. The surface structures and the morphologies of the copper clusters strongly depend on the composition of the surrounding gas phase [1], which therefore must have a significant influence on the catalytic activity and the reaction mechanisms. Using density-functional theory, we determine the stability of a variety of possible oxygen adsorbate phases and discuss the consequences for the equilibrium shape of the clusters under different catalytic conditions. [1] P.L. Hansen et al., Science, 295 (2002), 2053.