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O: Fachverband Oberflächenphysik

O 60: Poster Session IV (Solid/liquid interfaces; Semiconductors; Oxides and insulators; Graphene; Plasmonics and nanooptics; Electronic Structure; Surface chemical reactions; Heterogeneous catalysis)

O 60.112: Poster

Mittwoch, 16. März 2011, 17:30–21:00, P4

Chemical trends in the metal-substrate interaction for adsorbed Pt atoms — •Chong Gao and Axel Groß — Institut für Theoretische Chemie, Universität Ulm, D-89069 Ulm, Germany

Catalysts typically consist of small metal particles deposited on a oxide substrate. The interaction of the support with the metal particles can play quite a significant role for the catalytic activity of the particles. Using density functional theory, we have addressed the catalytic activity of small supported Pt clusters with up to 6 atoms. As the support, we considered Au, Ru, Si and TiO₂ substrates in order to derive chemical trends from metals to semiconductors and oxides. The electronic structure of the adsorbed Pt atoms and calculated CO adsorption energies on these metal-support systems are used as a probe of the chemical reactivity. The results are compared to recent results of the local reactivity of surface alloy systems [1,2]. In general, we find a strong anti-correlation between the binding energies of the Pt clusters on the substrates and the CO adsorption energies on the metal clusters.

[1] S. Sakong, C. Mosch, and A Groß, Phys. Chem. Chem. Phys. 9, 2216 (2007).

[2] Y. Gohda and A. Gross Surf. Sci. 601, 3702 (2007).