Theoretical Study of the Reversible Storage of H2 by BeS

淡江大學機構典藏 > 理學院 > 化學學系暨研究所 > 期刊論文 > Item 987654321/25399

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/25399

题名:	Theoretical Study of the Reversible Storage of H2 by BeS
作者:	黃德彥;Hwang, Der-yan;Mebel, Alexander M.
贡献者:	淡江大學化學學系
日期:	2000-11-22
上传时间:	2009-12-01
出版者:	American Chemical Society (ACS)
摘要:	The potential energy surface for the BeS + H2 → SBeH2 → HBeSH → Be + H2S reaction has been investigated by ab initio calculations at the G2(MP2)//MP2/6-31G(d,p) level. The results demonstrate that BeS can readily trap molecular hydrogen. The reaction proceeds by barrierless addition of molecular hydrogen to the Be side of BeS to form the SBeH2 molecular complex bound by 12.4 kcal/mol with respect to the reactants. The complex isomerizes to HBeSH with a low, 5.4 kcal/mol barrier (7.0 kcal/mol below the reactants). The HBeSH molecule is thermodynamically stable and can serve as a storage compound. The energy required for the release of H2 is calculated to be 55.8 kcal/mol. The BeS + H2 system has a relatively shallow energy well of 48.8 kcal/mol at HBeSH for reversible hydrogen storage and a very high barrier of 85.6 kcal/mol for the H2S + Be decomposition. The difference in energy barriers for the release of molecular hydrogen and water is 36.8 kcal/mol, which should make the system of BeS + H2 highly selective for the reversible hydrogen storage.
關聯:	Journal of the American Chemical Society 122(46), pp.11406-11410
DOI:	10.1021/ja000748h
显示于类别:	[化學學系暨研究所] 期刊論文

文件中的档案:

档案	描述	大小	格式	浏览次数
		0Kb	Unknown	218	检视/开启
Theoretical Study of the Reversible Storage of H2 by BeS.pdf		52Kb	Adobe PDF	2	检视/开启

在機構典藏中所有的数据项都受到原著作权保护.

TAIR相关文章