Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 86: Heterogeneous catalysis I
O 86.7: Vortrag
Donnerstag, 17. März 2011, 18:00–18:15, WIL B122
Structure and stability of CH3OH/Pt(111) under potential control — •Tanglaw Roman and Axel Gross — Institut für Theoretische Chemie, Universität Ulm, D-89069 Ulm
The attention that has been given to fuel cell technology has increased interest in understanding the catalytic oxidation of methanol. Despite all the past efforts on this topic, the exact nature of this reaction is still a subject of debate. While theoretical descriptions of methanol electrooxidation have provided meaningful inputs into the discussions, studies up until now have been performed primarily for the solid/vacuum interface, i.e., no electrolyte and no external fields or excess charges were present. In light of the need to more realistically model the electrooxidation reaction, in this study we examine the structure and stability of methanol, as well as reaction intermediates in the oxidation process on Pt electrodes, for varying electrode potentials, but in the absence of water as a first step. In our model, a Gaussian-shaped counter electrode is used to complement the charged surface. Techniques in estimating the electrode potential corresponding to a certain charge of the counter electrode and steps to more realistically model the electrochemical solid-liquid interface are discussed.