物理化学学报2012，Vol.28Issue(8)：1877-1884,8.DOI:10.3866/PKU.WHXB201205281
Al掺杂对Mg2Ni合金的电子结构及贮氢性能的影响
Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg2Ni Alloy
摘要
Abstract
Using plane wave pseudopotential methods based on density functional theory, the unit cell volumes, the electronic densities of states, the bond orders, the charge populations, and the formation enthalpies of Mg2-xAI,NiH. (x=0, 0.125, 0.25) alloys were calculated. By analyzing atom bonding and structural stability, the effects of partially substituting Al for Mg on the structure and hydrogen storage property of the alloys and their hydrides were investigated. It was shown that the unit cell volume of the Mg2Ni alloy decreases with the increase of Al content; the decreased unit cell volume hinders the incorporation of hydrogen atoms, thus reducing the hydrogen storage capacity. For Mg2_,AI.NiH4 (x=0, 0.125, 0.25) hydrides, the Mg-H and Al-H interactions are much weaker than the Ni-H interaction. However, the Ni-H interaction is weakened and the hydride enthalpy of formation decreases with increased Al content. Although the stability of the hydride structure is weakened, hydrogen desorption kinetics for the Mg2Ni hydride can be improved with the partial substitution of Al for Mg.关键词
第一性原理/Mg2Ni合金/贮氢性能/电子结构/态密度Key words
First-principles/ Mg2Ni Alloy/ Hydrogen-storage property/ Electronic structure/ Density of state分类
化学化工引用本文复制引用
蓝志强,肖潇,苏鑫,陈捷狮,郭进..Al掺杂对Mg2Ni合金的电子结构及贮氢性能的影响[J].物理化学学报,2012,28(8):1877-1884,8.基金项目
国家自然科学基金(50861003,51071054),广西科学基金重点项目(2010GXNSFD013004)和广西大学拔尖创新团队建设计划项目资助 （50861003,51071054）
