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O: Fachverband Oberflächenphysik
O 101: Heterogeneous Catalysis: Theory I
O 101.3: Talk
Thursday, March 23, 2017, 17:45–18:00, TRE Phy
Oxygen Activation and Methanol Oxidation on Nanoporous Gold — •Wilke Dononelli1, Lyudmila Moskaleva2, and Thorsten Klüner1 — 1Institut für Chemie, Carl von Ossietzky Universität Oldenburg, 26111 Oldenburg, Germany — 2Institut für Angewandte und Physikalische Chemie, Universität Bremen, 28359 Bremen, Germany
Au-based catalysts can be used for fuel cells, the synthesis of esters or the selective oxidation of alcohols. There is a high interest in this gold based catalysts because the selectivity of gold to partial oxidation products is higher than the selectivity of other metal catalysts. Especially Nanoporous gold (np-Au) has recently attracted considerable interest due to its potential use in catalysis. This Au-based catalyst can be used for the selective oxidation of methanol. The bottleneck of this oxidation reaction is the activation of oxygen on the surface.For this study, a kinked au(321) surface introduced by Moskaleva represents one of the reactive surfaces of the nanoporous gold. It consists of (111) terraces and zigzag-shaped steps, which may be favourable as possible adsorption positions for methanol in partial oxidation reactions. The aim of our work is the elucidation of the detailed mechanisms for total and partial oxidation of methanol on this model surface. So far we analysed the process of the oxygen activation and were able to present a theoretical mechanism that explains the first steps of this oxidation process, where first a methoxy species and in a next step formaldehyde is formed. These catalytic surface reactions are analysed using the PBE functional implemented in VASP.