English  |  正體中文  |  简体中文  |  Items with full text/Total items : 49432/84396 (59%)
Visitors : 7458308      Online Users : 65
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
Scope Tips:
  • please add "double quotation mark" for query phrases to get precise results
  • please goto advance search for comprehansive author search
  • Adv. Search
    HomeLoginUploadHelpAboutAdminister Goto mobile version
    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:[化學學系暨研究所] 期刊論文

    Files in This Item:

    File Description SizeFormat

    All items in 機構典藏 are protected by copyright, with all rights reserved.

    DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library & TKU Library IR teams. Copyright ©   - Feedback