Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 17: Adsorption on Metal Surfaces
O 17.12: Vortrag
Montag, 7. März 2016, 17:45–18:00, H6
A quantum chemical study of adsorption and catalytic activity on nanoporous gold (np-Au) surfaces — •Gabriele Tomaschun1, Lyudmila Moskaleva2, and Thorsten Klüner1 — 1IfC, CvO Universität Oldenburg, 26111 Oldenburg — 2IAPC, Universität Bremen, 28359 Bremen
The Nanotechnology is one of the most important future technology fields. The fact, that nanoparticles show an extraordinary relation between size and the properties of the material, allows us to use them in a variety of catalytic applications. The np Au as an example shows a remarkable catalytic activity even though bulk gold is catalytically inert. The reason for this is the high specific surface area and a high density of low coordinated surface atoms in the np Au surface. Various theoretical studies of the Au(111) and Au(321) [1] surfaces could well represent the catalytic behavior of the np Au ligaments. The Au(310) surface with steps, kinks and sinks in the terraces is an additional surface which has a lot of adsorption sites and thus can also very well describe the np Au surface. We represent the theoretical study of the methanol oxidation on the Au(310) model-surface with the purpose to find the feasible adsorption sites for different adsorbates and the favorable reaction pathways. In this study, we use the plane-wave based Vienna ab initio simulation package (VASP) [2] with the exchange-correlation functional PBE [3]. [1] L.V. Moskaleva, V. Zielasek, T. Klüner, K. M. Neyman, M. Bäumer, Chem. Phys. Lett. 525 (2012) 87. [2] G. Kresse, J. Hafner, Phys. Rev. B 49 (1994) 14251. [3] J. P. Perdew, K. Burke, M. Erzenhof, Phys. Rev. Lett. 77 (1996) 3865.