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Interaction of Co6 cluster with γ-alumina surface: A quantum chemical study

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Abstract

The interaction of Co6 cluster with partially dehydroxylated γ-alumina surface was studied by the DFT method. Hydrogen atoms of surface hydroxyl groups can be transferred to the metal particle to form partially oxidized cobalt states. The energy characteristics of hydrogen transfer were determined and changes in the electronic structure of supported Co6 particles were characterized.

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninskii prosp., 119991, Moscow, Russian Federation

    M. N. Mikhailov & A. Yu. Krylova

  2. G. K. Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, 5 prosp. Akad. Lavrent’eva, 630090 Novosibirsk, Russian Federation

    G. M. Zhidomirov

Authors
  1. M. N. Mikhailov
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  2. G. M. Zhidomirov
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  3. A. Yu. Krylova
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 2194–2199, October, 2005.

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Mikhailov, M.N., Zhidomirov, G.M. & Krylova, A.Y. Interaction of Co6 cluster with γ-alumina surface: A quantum chemical study. Russ Chem Bull 54, 2264–2269 (2005). https://doi.org/10.1007/s11172-006-0108-3

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  • DOI: https://doi.org/10.1007/s11172-006-0108-3

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