Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 31: Nanostructures at surfaces: Dots, particles, clusters, arrays II
O 31.8: Vortrag
Dienstag, 15. März 2011, 13:00–13:15, WIL C107
Physical and chemical properties of small supported coinage metal clusters — •Martin Amft1, Natalia Skorodumova1, Olle Eriksson1, Sébastien Lebègue2, and Biplab Sanyal1 — 1Department of Physics and Astronomy, Uppsala University, Box 516, S-751 20 Uppsala, Sweden — 2Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Université BP 239, Boulevard des Aiguillettes 54506 Vandoeuvre-lès-Nancy,France
We investigate, by means of ab-initio density functional theory calculations, the adsorption and catalytic activity of supported small coinage metal clusters.
Our focus lies on cluster-size effects, the influence of different support materials, e.g. metal oxides and graphene, mobility of the deposited clusters, and the co-adsorption of additional molecule species. In the case of adsorption on graphene, we especially account for van der Waals interactions by the vdW-DF and the PBE+D2 methods, and study the mobility and initial clustering processes of gold on this material.
In the case of metal oxide supports, we explain the experimentally found catalytic characteristics of Au1−4/MgO(100) by studying their ability to (co-) adsorb CO and O2 molecules and address the question whether the presence of H2O influences the catalytic activity of small gold clusters on MgO towards CO oxidation.