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Belletti, G. D.; Colombo, E.; Cabana, N.; Quaino, P.; Collins, S.
Topics in catalysis, 06/2022, Letnik: 65, Številka: 7-8Journal Article
The mechanism of methanol oxidation on a Au/TiO 2 catalyst was investigated by combining in situ modulation-excitation diffuse reflectance infrared spectroscopy (MES-DRIFT) with periodic density functional theory (DFT). Adsorbed reaction intermediates and spectators were identified. Methanol dissociatively adsorbs as a methoxy ( CH 3 O ) species on the titania surface, and stepwise oxidizes to formate, carboxyl and CO, carbonates and CO 2 at the Au/ TiO 2 interface. The role of the metal-support interface is clearly observed experimental and theoretically according to a metal–Au-assisted Mars van Krevelen mechanism. Energy barriers were calculated for each elementary step, and the methoxy oxidation was found to be the rate-limiting step in the proposed scenario.
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JCR | SNIP | JCR | SNIP | JCR | SNIP | JCR | SNIP |
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