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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/25405

    Title: Theoretical study of the reaction of beryllium oxide with methane
    Authors: 黃德彥;Hwang, Der-yan;Mebel, Alexander M.
    Contributors: 淡江大學化學學系
    Date: 2001-11-09
    Issue Date: 2009-12-01
    Publisher: Elsevier
    Abstract: Ab initio G2M(MP2) calculations show the BeO+CH4 reaction to proceed by barrier-less formation of the CH4BeO complex bound by 20.7 kcal/mol followed by isomerization to a CH3BeOH molecule (87.8 kcal/mol below BeO+CH4). CH3BeOH can dissociate without an exit barrier to BeOH+CH3 (0.5 kcal/mol below the reactants) or rearrange through a high barrier (25.7 kcal/mol above BeO+CH4) to a weakly bound CH3OHBe complex. Direct hydrogen abstraction from methane leading to BeOH and CH3 may be also feasible. The calculations demonstrate BeO as a useful catalyst at the initial stage of the conversion of methane to important organic compounds.
    Relation: Chemical Physics Letters 348(3-4), pp.303-310
    DOI: 10.1016/S0009-2614(01)01120-4
    Appears in Collections:[Graduate Institute & Department of Chemistry] Journal Article

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