最新色国产精品精品视频,中文字幕日韩一区二区不卡,亚洲有码转帖,夜夜躁日日躁狠狠久久av,中国凸偷窥xxxx自由视频

+高級檢索
氫分子在貯氫材料Li2MgN2H2表面的吸附與解離
DOI:
作者:
作者單位:

作者簡介:

通訊作者:

中圖分類號:

基金項(xiàng)目:

重慶市自然科學(xué)基金（CSTC2010BB4119）；西南大學(xué)博士基金（SWU109031）


Adsorption and Dissociation of Molecular H2 on Li2MgN2H2 Surface
Author:
Affiliation:

Fund Project:

  • 摘要
    • |
  • 圖/表
    • |
  • 訪問統(tǒng)計(jì)
    • |
  • 參考文獻(xiàn)
    • |
  • 相似文獻(xiàn)
    • |
  • 引證文獻(xiàn)
    • |
  • 資源附件
    • |
  • 文章評論
    摘要:

    采用第一性原理計(jì)算方法研究了Li-Mg-N-H體系貯氫材料的放氫產(chǎn)物L(fēng)i2MgN2H2的吸氫反應(yīng)過程中的過渡態(tài)、表面電子態(tài)密度和表面能。結(jié)果表明：氫分子在Li2MgN2H2低指數(shù)表面中最低能量(100)表面的Mg-Mg-Li穴位吸附位置能夠形成最穩(wěn)定的吸附結(jié)構(gòu)并發(fā)生解離，氫分子吸附能為–0.1898 eV，解離能約為0.84 eV (81 kJ/mol)，表明該反應(yīng)所需的反應(yīng)活化能仍較高，吸氫反應(yīng)速度緩慢。

    Abstract:

    The electronic structure and surface energy of Li2MgN2H2 were calculated by the first principle, and then the transition state of molecular H2 adsorption and dissociation on the lowest energy (100) surface was analyzed for re-hydrogenation of Li2MgN2H2. The results show that the Mg-Mg-Li site on the lowest energy (100) surface is the most stable for molecular H2 adsorption and dissociating, where the related energies for these two reactions are about –0.1898 eV and 0.84 eV (81 kJ/mol), respectively. This indicates that the activation energy for re-hydrogenation of Li2MgN2H2 is apparently too high, and it results in the slow reaction rate of hydrogenation.

    參考文獻(xiàn)
    相似文獻(xiàn)
    引證文獻(xiàn)
引用本文

王 強(qiáng),陳志謙,于文斌,陳云貴.氫分子在貯氫材料Li2MgN2H2表面的吸附與解離[J].稀有金屬材料與工程,2012,41(11):1975~1979.[Wang Qiang, Chen Zhiqian, Yu Wenbin, Chen Yungui. Adsorption and Dissociation of Molecular H2 on Li2MgN2H2 Surface[J]. Rare Metal Materials and Engineering,2012,41(11):1975~1979.]
DOI：[doi]

復(fù)制
文章指標(biāo)
  • 點(diǎn)擊次數(shù):
  • 下載次數(shù):
  • HTML閱讀次數(shù):
  • 引用次數(shù):
歷史
  • 收稿日期:2011-11-30
  • 最后修改日期:
  • 錄用日期:
  • 在線發(fā)布日期:
  • 出版日期: