Al 掺杂对Mg<sub>2</sub>Ni 合金的电子结构及贮氢性能的影响

引用本文: 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(08): 1877-1884. doi: 10.3866/PKU.WHXB201205281 shu

Citation: LAN Zhi-Qiang, XIAO Xiao, SU Xin, CHEN Jie-Shi, GUO Jin. Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy[J]. Acta Physico-Chimica Sinica, 2012, 28(08): 1877-1884. doi: 10.3866/PKU.WHXB201205281 shu

Al 掺杂对Mg₂Ni 合金的电子结构及贮氢性能的影响

基金项目:
国家自然科学基金(51071054, 50861003) (51071054, 50861003)

广西科学基金重点项目(2010GXNSFD013004) (2010GXNSFD013004)

广西大学拔尖创新团队建设计划项目资助

摘要:

采用基于密度泛函理论(DFT)的平面波赝势(PW-PP)方法, 计算Mg_2-xAl_xNiH₄ (x=0, 0.125, 0.25)合金的晶胞体积、电子态密度、键序、电荷布居、生成焓, 分析原子间成键和结构的稳定性, 研究Al 部分替代Mg 对Mg₂Ni 合金及其氢化物的结构和储氢性能的影响. 结果表明: 随着Al 含量的增加, Mg₂Ni 合金晶胞体积减小, 不利于氢原子进入合金中, 导致合金的储氢容量降低. 在Mg_2-xAl_xNiH₄ (x=0, 0.125, 0.25)中, Mg-H和Al-H相互作用远小于Ni-H的相互作用, 随着Al 含量的增加, 氢化物生成焓减少以及Ni-H的相互作用减弱, 氢化物的结构稳定性降低, Al 部分替代Mg能有效改善Mg₂Ni 合金释氢动力学性能.

关键词:

English

Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy

1.
Key Laboratory of New Processing Technology for Nonferrous Metals and Materials, Ministry of Education, College of Physical Science and Technology, Guangxi University, Nanning 530004, P. R. China
Received Date: 28 January 2012
Available Online: 10 July 2012
Fund Project:
国家自然科学基金(51071054, 50861003)

广西科学基金重点项目(2010GXNSFD013004)

广西大学拔尖创新团队建设计划项目资助

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 Mg_2-xAl_xNiH₄ (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 Mg_2-xAl_xNiH₄ (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.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

Al 掺杂对Mg₂Ni 合金的电子结构及贮氢性能的影响

English

Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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Effect of Doping with Aluminium on the Electronic Structure and Hydrogen Storage Properties of Mg₂Ni Alloy

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