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DFT study of nickel-catalyzed low-temperature methanol synthesis

McGuinness, DS ORCID: 0000-0002-6615-7807, Patel, J, Amin, MH and Bhargava, SK 2017 , 'DFT study of nickel-catalyzed low-temperature methanol synthesis' , ChemCatChem, vol. 9, no. 10 , pp. 1837-1844 , doi: 10.1002/cctc.201700213.

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Low-temperature methanol synthesis (CO+2H2→CH3OH) catalyzed by a homogeneous nickel/alkali metal alkoxide system has been studied theoretically. Two broad mechanistic possibilities, the direct hydrogenation of CO by nickel formyl species and indirect hydrogenation via methyl formate formation, have been examined. The most favorable mechanism involves the methanolysis of CO to methyl formate catalyzed by an ether complex of sodium methoxide followed by the stepwise hydrogenation of methyl formate to formaldehyde and then to a nickel methoxide, in which both steps are mediated by a nickel hydride. In the final step the nickel methoxide is hydrogenated to release methanol. The conversion of methyl formate to the nickel methoxide is predicted to be rate limiting, and the nickel hydride is the most likely catalyst resting state. The theoretical results are discussed in the context of existing experimental observations, and a good agreement with past studies was obtained.

Item Type: Article
Authors/Creators:McGuinness, DS and Patel, J and Amin, MH and Bhargava, SK
Keywords: low-temperature methanol synthesis, nickel, alkali, metal alkoxide
Journal or Publication Title: ChemCatChem
Publisher: Wiley-V C H Verlag Gmbh
ISSN: 1867-3880
DOI / ID Number: 10.1002/cctc.201700213
Copyright Information:

Copyright 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim

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