Catalysis Letters

, Volume 108, Issue 3–4, pp 187–191 | Cite as

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

  • Ilya V. Kuzmin
  • Georgy M. Zhidomirov
  • Emiel J. M. Hensen


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.


DFT gallium zeolite Ga/ZSM-5 hydrogen activation isotopes exchange 


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Copyright information

© Springer Science+Business Media, Inc. 2006

Authors and Affiliations

  • Ilya V. Kuzmin
    • 1
  • Georgy M. Zhidomirov
    • 2
  • Emiel J. M. Hensen
    • 3
  1. 1.Zelinsky Institute of Organic Chemistry of Russian Academy of SciencesMoscowRussia
  2. 2.Boreskov Institute of CatalysisSiberian Branch of the Russian Academy of SciencesNovosibirskRussia
  3. 3.Schuit Institute of CatalysisEindhoven University of TechnologyEindhovenThe Netherlands

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