Regensburg 2016 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 17: Adsorption on Metal Surfaces
O 17.13: Vortrag
Montag, 7. März 2016, 18:00–18:15, H6
Methanol oxidation on nanoporous gold — •Wilke Dononelli1, Lyudmila Moskaleva2, and Thorsten Klüner1 — 1IfC, CvO Universität Oldenburg, 26111 Oldenburg — 2IAPC, Universität Bremen, 28359 Bremen
Nanoporous metals, such as nanoporous gold (np-Au), have recently attracted considerable interest due to their potential use in catalysis. These Au-based catalysts can be used for fuel cells, the synthesis of esters or the selective oxidation of alcohols, where the selectivity of gold to partial oxidation products is higher than the selectivity of other metal catalysts. For this study, a kinked Au(321) surface first introduced by Moskaleva [1] respresents one of the surfaces of the nanoporous gold. It consists of (111) terraces and zigzag-shaped steps, which may be favorable as possible adsorption positions for methanol in partial oxidation reactions. These catalytic surface reactions are analyzed using the exchange-correlation functional PBE and rPBE-D3 implemented in the plane-wave based Vienna ab initio simulation package (VASP) within the supercell approach. The aim is the elucidation of the detailed mechanisms for total and partial oxidation of methanol on this model surface. We will calculate the adsorption geometries for the reaction intermediates and transition states in order to identify the energetically most favorable reaction paths. Beyond that the effect of adsorbed active oxygen species like atomic oxygen, molecular oxygen or hydroxo and hydroperoxo species on the reaction mechanisms will be considered. [1] L.V. Moskaleva, V. Zielasek, T. Klüner, K.M. Neyman, M. Bäumer, Chem. Phys. Lett. 525 (2012) 87.