English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 56066/90152 (62%)
造访人次 : 11539711      在线人数 : 54
RC Version 7.0 © Powered By DSPACE, MIT. Enhanced by NTU Library & TKU Library IR team.
搜寻范围 查询小技巧:
  • 您可在西文检索词汇前后加上"双引号",以获取较精准的检索结果
  • 若欲以作者姓名搜寻,建议至进阶搜寻限定作者字段,可获得较完整数据
  • 进阶搜寻


    jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://tkuir.lib.tku.edu.tw:8080/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 大小格式浏览次数
    0KbUnknown135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

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