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

Ab initio structural simulation and electronic structure of lithium imide

Yu Da-Long Chen Yu-Hong Zhang Cai-Rong Cao Yi-Jie

Ab initio structural simulation and electronic structure of lithium imide

Yu Da-Long, Chen Yu-Hong, Zhang Cai-Rong, Cao Yi-Jie
PDF
Get Citation
Metrics
  • Abstract views:  3618
  • PDF Downloads:  1528
  • Cited By: 0
Publishing process
  • Received Date:  23 December 2008
  • Accepted Date:  28 June 2009
  • Published Online:  15 March 2010

Ab initio structural simulation and electronic structure of lithium imide

  • 1. (1)兰州理工大学,甘肃省有色金属新材料省部共建国家重点实验室,兰州 730050;兰州理工大学理学院,兰州 730050; (2)兰州理工大学理学院,兰州 730050

Abstract: The crystal structure and the locations of the hydrogen of lithium imide (Li2NH) are studied by first-principle plane wave pseudopotential method based on the density function theory(DFT). Three models are used to investigating the effects of the Li, N and nearest-neighbor N—H bonds to N—H bond orientation, respectively. The calculated results show that Li2NH crystal can be described by a layered tetragonal crystal (P42) structure. Four N—H bonds of each conventional cell align in two layers. The two imide groups in the same layer prefer to be antiparallel and the imide groups in the nearest-neighbor layers tend to be vertical. The density of states (DOS) and the electron local function (ELF) analysis show strong ionic interaction between the Li and N—H dimmer, while the bonding between the N and H has covalent character. Our P42 structure of Li2NH crystal yields a hydrogen storage Li2NH2+H2/LiNH2+LiH reaction enthalpy of 69.6 kJ/mol H2 at T=0 K, in good agreement with experimental reports of 66 kJ/mol H2 for this reaction.

Reference (20)

Catalog

    /

    返回文章
    返回