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Assessing the usefulness of transition metal carbides for hydrogenation reactions

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Abstract

Transition Metal Carbides (TMCs) are proposed as replacements for and expensive late Transition Metals (TMs) as heterogeneous catalysts, often implying hydrogenation reactions or steps. Present density functional theory based calculations support using group IV TMCs and δ-MoC as viable TM alternatives, given the moderate exoergicity and affordable reaction step energy barriers.

Graphical abstract: Assessing the usefulness of transition metal carbides for hydrogenation reactions

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Publication details

The article was received on 08 Aug 2019, accepted on 30 Sep 2019 and first published on 30 Sep 2019


Article type: Communication
DOI: 10.1039/C9CC06084G
Chem. Commun., 2019, Advance Article

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    Assessing the usefulness of transition metal carbides for hydrogenation reactions

    H. Prats, J. J. Piñero, F. Viñes, S. T. Bromley, R. Sayós and F. Illas, Chem. Commun., 2019, Advance Article , DOI: 10.1039/C9CC06084G

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