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A DFT Study of Hydrogen–deuterium Exchange over Oxidized and Reduced Gallium Species in Ga/HZSM-5 Zeolite

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Abstract

Quantum-chemical calculations give insight in the experimentally observed higher rate of hydrogen–deuterium exchange for oxidized Ga/HZSM-5 over reduced Ga/HZSM-5. The reaction is computed to be more facile over reduced (Ga+) than over oxidized (GaO+) cations. The difference lies in the difficult formation of active GaH +2 cations from Ga+ compared to facile hydrogen dissociation over GaO+ to give active GaHOH+ cations. Neutral gallium oxide clusters are shown to have a lower intrinsic activity than GaO+ cations.

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Authors and Affiliations

  1. Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, Leninsky Prospect 47, Moscow, 117913, Russia

    Ilya V. Kuzmin

  2. Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Pr. Akad. Lavrentieva 5, Novosibirsk, 630090, Russia

    Georgy M. Zhidomirov

  3. Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600, MB, Eindhoven, The Netherlands

    Emiel J. M. Hensen

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  1. Ilya V. Kuzmin
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  2. Georgy M. Zhidomirov
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  3. Emiel J. M. Hensen
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Kuzmin, I.V., Zhidomirov, G.M. & Hensen, E.J.M. A DFT Study of Hydrogen–deuterium Exchange over Oxidized and Reduced Gallium Species in Ga/HZSM-5 Zeolite. Catal Lett 108, 187–191 (2006). https://doi.org/10.1007/s10562-006-0043-9

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  • DOI: https://doi.org/10.1007/s10562-006-0043-9

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