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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25406

    Title: Theoretical study on the reversible storage of H2 by BeO
    Authors: 黃德彥;Hwang, Der-yan;Mebel, Alexander M.
    Contributors: 淡江大學化學學系
    Date: 2000-04-21
    Issue Date: 2009-12-01
    Publisher: Elsevier
    Abstract: 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.
    Relation: Chemical Physics Letters 321(1-2), pp.95-100
    DOI: 10.1016/S0009-2614(00)00316-X
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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