Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)
O 35.50: Poster
Dienstag, 27. März 2012, 18:15–21:45, Poster B
Catalytic activity of free and graphene-supported transition metal clusters — •Sanjubala Sahoo, Markus E. Gruner, and Peter Entel — Faculty of Physics and Center for Nanointegration CeNIDE, University of Duisburg-Essen, Lother Str. 1, 47048 Duisburg
We have studied the CO oxidation reaction for CO adsorbed on a Pt13 cluster and for CO adsorbed on a graphene sheet. The reaction pathway is identified and the activation barrier is calculated. Our results show that the activation barrier in case of the Pt13 cluster is similar in magnitude to that of the Pt(111) surface. On the other hand, we find that the activation barrier for CO oxidation on graphene alone is lower compared to that of a free Pt cluster. In future, we also explore the reaction for Pt13 cluster is deposited on graphene. The studies are done with the nudged elastic band method [1] by employing the total energy calculations from density functional theory within generalized gradient approximation as implemented in Vienna ab-initio simulation package (VASP) [2].
[1] A. Eichler et al., Phys. Rev. B 59, 5960 (1999).
[2] G. Kresse et al., Comput. Mater. Sci. 6, 15 (1996).