Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH2

H. Hirate, Y. Saito, I. Nakaya, H. Sawai, Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, Hiromi Nakai

    Research output: Contribution to journalArticle

    9 Citations (Scopus)

    Abstract

    The hydrogen desorption reaction of magnesium hydride (MgH2), MgH2→Mg+H2, is accelerated by mixing catalytic metal oxides (e.g., Nb2O5). This catalytic effect of metal oxides, MxOy, is theoretically estimated in a quantitative way using atomization energy concept. The atomization energies, ΔEM for metal ion and ΔEO for oxide ion in various metal oxides are evaluated using the energy density analysis of the total energy. It is shown that the hydrogen desorption rate increases monotonously with increasing y × ΔEO values of metal oxides. This indicates that the oxide ion in MxOy interacts mainly with hydrogen atoms in MgH2. The y × ΔEO value is a measure of the magnitude of the O-H interaction operating between MxOy and MgH2, and hence, it is indeed a good parameter to show the catalytic activities of metal oxides. This approach is useful for the analysis of other catalyst and catalytic reactions.

    Original languageEnglish
    Pages (from-to)2793-2800
    Number of pages8
    JournalInternational Journal of Quantum Chemistry
    Volume109
    Issue number12
    DOIs
    Publication statusPublished - 2009 Oct

    Fingerprint

    Oxides
    metal oxides
    Desorption
    Metals
    desorption
    atomizing
    Hydrogen
    Atomization
    oxides
    hydrogen
    Ions
    hydrides
    catalytic activity
    energy
    magnesium
    hydrogen atoms
    metal ions
    ions
    flux density
    Hydrides

    Keywords

    • Catalytic effect
    • Hydrogen storage material
    • Magnesium hydride
    • Metal oxide catalysts
    • Quantitative evaluation

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Atomic and Molecular Physics, and Optics
    • Physical and Theoretical Chemistry

    Cite this

    Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH2 . / Hirate, H.; Saito, Y.; Nakaya, I.; Sawai, H.; Shinzato, Y.; Yukawa, H.; Morinaga, M.; Baba, T.; Nakai, Hiromi.

    In: International Journal of Quantum Chemistry, Vol. 109, No. 12, 10.2009, p. 2793-2800.

    Research output: Contribution to journalArticle

    Hirate, H. ; Saito, Y. ; Nakaya, I. ; Sawai, H. ; Shinzato, Y. ; Yukawa, H. ; Morinaga, M. ; Baba, T. ; Nakai, Hiromi. / Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH2 In: International Journal of Quantum Chemistry. 2009 ; Vol. 109, No. 12. pp. 2793-2800.
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    abstract = "The hydrogen desorption reaction of magnesium hydride (MgH2), MgH2→Mg+H2, is accelerated by mixing catalytic metal oxides (e.g., Nb2O5). This catalytic effect of metal oxides, MxOy, is theoretically estimated in a quantitative way using atomization energy concept. The atomization energies, ΔEM for metal ion and ΔEO for oxide ion in various metal oxides are evaluated using the energy density analysis of the total energy. It is shown that the hydrogen desorption rate increases monotonously with increasing y × ΔEO values of metal oxides. This indicates that the oxide ion in MxOy interacts mainly with hydrogen atoms in MgH2. The y × ΔEO value is a measure of the magnitude of the O-H interaction operating between MxOy and MgH2, and hence, it is indeed a good parameter to show the catalytic activities of metal oxides. This approach is useful for the analysis of other catalyst and catalytic reactions.",
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    AU - Sawai, H.

    AU - Shinzato, Y.

    AU - Yukawa, H.

    AU - Morinaga, M.

    AU - Baba, T.

    AU - Nakai, Hiromi

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    AB - The hydrogen desorption reaction of magnesium hydride (MgH2), MgH2→Mg+H2, is accelerated by mixing catalytic metal oxides (e.g., Nb2O5). This catalytic effect of metal oxides, MxOy, is theoretically estimated in a quantitative way using atomization energy concept. The atomization energies, ΔEM for metal ion and ΔEO for oxide ion in various metal oxides are evaluated using the energy density analysis of the total energy. It is shown that the hydrogen desorption rate increases monotonously with increasing y × ΔEO values of metal oxides. This indicates that the oxide ion in MxOy interacts mainly with hydrogen atoms in MgH2. The y × ΔEO value is a measure of the magnitude of the O-H interaction operating between MxOy and MgH2, and hence, it is indeed a good parameter to show the catalytic activities of metal oxides. This approach is useful for the analysis of other catalyst and catalytic reactions.

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    KW - Metal oxide catalysts

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