Energetics and electronic properties of Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb): An ab initio study

被引：48

作者：

Xiao, Xiao-Bing ^{[1
]}

Zhang, Wei-Bing ^{[1
]}

Yu, Wei-Yang ^{[1
]}

Wang, Na ^{[1
]}

Tang, Bi-Yu ^{[1
,2
]}

机构：

[1] Xiangtan Univ, Dept Phys, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Xiangtan 411105, Hunan, Peoples R China

[2] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2009年 / 404卷 / 16期

关键词：

Ab initio calculations; Cohesive energy; Enthalpy of formation; Electronic structure; GENERALIZED GRADIENT APPROXIMATION; HYDROGEN-STORAGE PROPERTIES; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; DESORPTION PROPERTIES; MOLECULAR-DYNAMICS; MAGNESIUM HYDRIDE; BASIS-SET; TRANSITION; SORPTION;

D O I：

10.1016/j.physb.2009.04.013

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

First-principles calculations have been performed on the face-centered cubic (FCC) magnesium-transition metal (TM) hydrides Mg7TMH16 (TM = Sc, Ti, V, Y, Zr, Nb). The cohesive energies are calculated to analyze the stability, and the obtained enthalpies of formation for hydrides Mg7TMH16 have been used to investigate the possible pathways of formation reaction. The calculated enthalpy changes show that the decomposition temperatures of Mg7TMH16 are lower than that of MgH2. The electronic densities of states reveal that all the hydrides studied here exhibit metallic characteristics. The bonding nature of Mg7TMH16 is investigated, showing stronger covalent bonding between TM and H than between Mg and H. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：2234 / 2240

页数：7

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