引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 2198次   下载 253 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Structural and Electronic Properties of Li2Mg(NH)2 for Hydrogen Storage: First-principles Study
Hua Liu,Yong-hong Zhang,Shi-ping Huang*
Author NameAffiliationE-mail
Hua Liu Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China  
Yong-hong Zhang Department of Physics, Tianjin Polytechnic University, Tianjin 300160, China  
Shi-ping Huang* Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China huangsp@mail.buct.edu.cn 
Abstract:
The structural and electronic properties of Li2Mg(NH)2 for hydrogen storage have been studied by first-principles calculation. The optimal unit cell parameters and the distance of N-H are determined, which are in good agreement with the experimental data. The bulk modules and the energies of zero pressure are obtained by using Murnaghan equation of states. The results show that the α-Li2Mg(NH)2 is a ground state configuration. The overlap population analysis shows that the N-Li/Mg ionic characteristics and N-H interaction of αphase are weaker than those of βphase. The valence band is dominated by the presence of N s and p states, hybridized with the H s state.
Key words:  Hydrogen storage material, Electronic structure, First-principles calculation
FundProject:
Structural and Electronic Properties of Li2Mg(NH)2 for Hydrogen Storage: First-principles Study
刘华,张永红,黄世萍*
摘要:
应用第一原理方法研究了储氢材料α-Li2Mg(NH)2和β-Li2Mg(NH)2两种构型的结构性质和电子性质.计算优化得到的晶胞参数和N-H键长符合实验得到的数据.通过Murnaghan状态方程得到了体积模量和零压力下的能量,计算结果表明α-Li2Mg(NH)2为基态构型.通过Mulliken布居分析说明α构型的N-Li/Mg的离子特性和N-H间的交互作用都弱于β构型.态密度分析结果表明,价带轨道主要由N原子的s轨道和p轨道占据,并与H原子的s轨道杂化.
关键词:  储氢材料,电子结构,第一原理计算
DOI:10.1088/1674-0068/23/01/5-10
分类号: