Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Thermodynamic properties of Li-N-H hydrogen storage: first-principles study

Zhao Yu-Na Gao Tao Lü Jin-Zhong Ma Jun-Gang

Thermodynamic properties of Li-N-H hydrogen storage: first-principles study

Zhao Yu-Na, Gao Tao, Lü Jin-Zhong, Ma Jun-Gang
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  1093
  • PDF Downloads:  897
  • Cited By: 0
Publishing process
  • Received Date:  22 January 2013
  • Accepted Date:  03 April 2013
  • Published Online:  05 July 2013

Thermodynamic properties of Li-N-H hydrogen storage: first-principles study

  • 1. Beijing Jiaotong University Haibin College, Huanghua 061100, China;
  • 2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610064, China

Abstract: According to the plane wave pseudo-potential method of the first-principles based on density functional theory, we systematically investigate the cell parameters, the formation heat and the reaction enthalpy in the Li-N-H hydrogen storage process. The calculated lattice parameters of these compounds are in good agreement with previous theoretical and experimental results. The values of formation heat at 298 K for (lithium nitride) Li3N, (lithium hydride) LiH, (lithium amide) LiNH2 and (lithium imide) Li2NH are estimated to be -168.7, -81.0, -173.0 and -190.8 kJ/mol, respectively. The reaction enthalpy of this system is calculated to be 78.5 kJ/mol H2 at T=298 K and this value accords with the experimental value of 75.67 kJ/mol H2 at T=300 K. As a result, the reaction enthalpies for the two-step reactions are very close to their calculation results respectively.

Reference (34)

Catalog

    /

    返回文章
    返回