Theoretical study of the reaction of beryllium oxide with methane

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/25405

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题名:	Theoretical study of the reaction of beryllium oxide with methane
作者:	黃德彥;Hwang, Der-yan;Mebel, Alexander M.
贡献者:	淡江大學化學學系
日期:	2001-11-09
上传时间:	2009-12-01
出版者:	Elsevier
摘要:	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.
關聯:	Chemical Physics Letters 348(3-4), pp.303-310
DOI:	10.1016/S0009-2614(01)01120-4
显示于类别:	[化學學系暨研究所] 期刊論文

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