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, H. Nakai

Research output: Contribution to journalArticle

10 Citations (Scopus)


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
Issue number12
Publication statusPublished - 2009 Oct 1



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

ASJC Scopus subject areas

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

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