PHYS 76 |
| The oxidation of C1 compounds such as methanol and formic acid, which usually is performed on platinum and platinum alloy catalysts at the fuel cell anode, is investigated by means of a combined approach of molecular dynamics (MD) simulations and ab initio calculations. The main interest is to understand the role of the solvent for the stabilization of intermediates and for the enhancement of proton desorption from the catalyst surface and subsequent transfer into the nearby PEM. We study the adsorbate structures of methanol and formic acid in the absence and presence of a small number of water molecules (< 4) via geometry optimizations, and the chemical reaction dynamics via ab initio MD simulations. |
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Computational Electrochemistry for New Energy
1:20 PM-5:15 PM, Sunday, August 19, 2007 BCEC -- 160C, Oral
Division of Physical Chemistry |