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    题名: Theoretical study on the reversible storage of H2 by BeO
    作者: 黃德彥;Hwang, Der-yan;Mebel, Alexander M.
    贡献者: 淡江大學化學學系
    日期: 2000-04-21
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: The potential energy surface for the BeO+H2→HBeOH→Be+H2O reaction has been studied using the G2(MP2) method. BeO is shown to be able to trap molecular hydrogen forming the HBeOH molecule, 88.9 kcal/mol below the reactants. The reaction proceeds by barrier-less formation of the OBeH2 molecular complex that isomerizes to HBeOH with a low barrier. HBeOH can be also formed in the reaction of Be atoms with water which has a barrier of 13.4 kcal/mol. The HBeOH molecule corresponds to a deep well on the potential energy surface and should be thermodynamically stable. The energy barrier for the H2 release from HBeOH, 77.0 kcal/mol, is about 11 kcal/mol lower than that for the H2O release, making selective release of molecular hydrogen possible.
    關聯: Chemical Physics Letters 321(1-2), pp.95-100
    DOI: 10.1016/S0009-2614(00)00316-X
    显示于类别:[化學學系暨研究所] 期刊論文


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