Electronic structure calculations of oxidation reactions on nanoporous gold

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This scientific proposal is devoted to elucidation of the detailed mechanisms involved in the total and partial oxidation of methanol on model AuCu alloy surfaces as well as the elucidation of the detailed mechanism involved in the oxidation of propylene on model AuAg and AuCu alloy surfaces. Along these lines, atomistic insight into complex chemical processes on nanoporous Au will be obtained. Theoretical prediction of the key reaction intermediates, their adsorption geometry, binding strengths, vibrational frequencies, as well as modeling of STM images will support the analysis and interpretation of experimental data. In particular, we will provide a mechanistic description of the reactivity (as a function of the ad-metal concentration and that of active forms of oxygen, OH and water) and rate constants of critical reaction steps calculated on the basis of electronic structure calculations. Our DFT and highly accurate ab initio calculations of the propylene oxidation will be compared to AIMD simulations to provide a complete understanding of the underlying processes.