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Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (10): 955-960. Previous Articles     Next Articles

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MgH2-Nb体系解氢能力与电子结构的第一原理计算

周惦武*,1，张健2，徐少华3，彭平3，刘金水3   

  1. (1湖南大学汽车车身先进设计制造国家重点实验室 长沙 410082)
    (b长沙理工大学汽车与机械工程学院 长沙 410114)
    (c湖南大学材料科学与工程学院 长沙 410082)
  • 投稿日期:2009-10-26 修回日期:2009-12-24 发布日期:2010-01-05
  • 通讯作者: 周惦武 E-mail:ZDWe_mail@yahoo.com.cn

First-principles Calculation of Electronic Structure and Dehydrogenating Properties of MgH2-Nb Systems

Zhou Dianwu*,1 Zhang Jian2 Xu Shaohua3 Peng Ping3 Liu Jinshui3   

  1. (1 State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha 410082)
    (2 School of Vehicle and Mechanical Engineering, Changsha University of Science & Technology, Changsha 410114)
    (3 School of Materials Science and Engineering, Hunan University, Changsha 410082)
  • Received:2009-10-26 Revised:2009-12-24 Published:2010-01-05

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A NbH0.6/MgH2 interface is designed and constituted in this work. A first-principles plane-wave pseudopotentials method based on Density Functional Theory (DFT) has been used to investigate the Niobium alloying effects on the dehydrogenating properties and electronic structure of magnesium hydride, i.e., MgH2. A low absolute value of the negative heat of formation of NbH0.6/MgH2 interface compared with that of MgH2 indicates Niobium hydrides befit to improve the dehydrogenating properties of MgH2. Based on the analysis of the density of states (DOS) and the total electron density distribution of MgH2 before and after Nb alloying, it was found that the catalysis effect of Nb on dehydrogenating kinetics of MgH2 may attribute to a stronger bonding between Nb and H atoms than that between Mg and H atoms, which leads to nucleation of NbH0.6 phase and the α-Mg at the NbH0.6/MgH2 interface in the MgH2-Nb systems is easier than in pure MgH2 phase.

Key words: MgH2, first-principles calculation, dehydrogenating properties, electronic structure