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Sangita Karanjit, Karan Bobuatong, Ryoichi Fukuda, Masahiro Ehara and Hidehiro Sakurai Mechanism of the aerobic oxidation of methanol to formic acid on Au8−: A DFT study International Journal of Quantum Chemistry 113

Version of Record online: 10 MAR 2012 | DOI: 10.1002/qua.24056

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Under mild conditions, gold nanoparticles are known to be active for the selective oxidation of alcohols to carbonyl compounds. Density functional theory calculations suggests that the reaction mechanism of the aerobic oxidation of methanol to formic acid on Au8 clusters is a stepwise process, with the hydrogen abstraction of the methoxy species as rate-determining step.

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