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We report the results of quantum-chemical and ab initio molecular dynamics studies within the framework of density functional theory for the oxidation of methanol on the (111) face of a platinum single crystal. In aqueous solution the oxidation of methanol starts by the formation of a hydrogen bond from the OH group of the methanol to a solvent molecule. The initial step of the reaction is the cleavage...
We explore the initial driving force for proton transfer in Nafion using ab initio density functional calculations. We confirm that the direct and indirect proton transfer mechanisms are possible based on the previously suggested mechanisms. The initial proton transfer involves a water molecule (H 2 O) and a subsequent hydronium ion (H 3 O + ) via the hydrogen bonding between...
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