Theoretical study on the reversible storage of H2 by BeO

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/25406

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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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