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

研究成果: Article

10 引用 (Scopus)

抜粋

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.

元の言語English
ページ(範囲)2793-2800
ページ数8
ジャーナルInternational Journal of Quantum Chemistry
109
発行部数12
DOI
出版物ステータスPublished - 2009 10

ASJC Scopus subject areas

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

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