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

First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2

Li Rong Luo Xiao-Ling Liang Guo-Ming Fu Wen-Sheng

First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2

Li Rong, Luo Xiao-Ling, Liang Guo-Ming, Fu Wen-Sheng
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

Metrics
  • Abstract views:  3761
  • PDF Downloads:  581
  • Cited By: 0
Publishing process
  • Received Date:  03 January 2011
  • Accepted Date:  04 March 2011
  • Published Online:  15 November 2011

First-principles study of influence of dopants Fe on the dehydrogenation properties of VH2

  • 1. Laboratory of Functional Materials, Chongqing Normal University, Chongqing 400047, China

Abstract: In this paper, the influence of doping Fe on the electronic structure and the dehydrogenation property of VH2 is investigated by using the plane wave ultrasofi pseudopotential method which is base on the first principles of density functional theory (DFT). The calculated results are as follows: (1)the unit cell volume, the cell parameter, and the alloy formation heat of VH2 gradually decrease with the increase of Fe; (2) the fermi level electron density increases by dopping Fe; (3)the population the and electron density of V-H bond both decrease with doped Fe. These results indicate that the stability is declined and the interaction between V and H atom is weakened by adding Fe into the VH2 system. So it comes to the conclusion that the hydrogen desorption property of VH2 can be improved by adding Fe.

Reference (57)

Catalog

    /

    返回文章
    返回