Improvement in the desorption of H2 from the MgH2 (110) surface by means of doping and mechanical strain

被引：9

作者：

Sun, Weiwei ^{[1
,2
]}

Hussain, Tanveer ^{[2
]}

De Sarkar, Abir ^{[3
]}

Maark, Tuhina Adit ^{[2
,4
]}

Luo, Wei ^{[1
,2
]}

Ahuja, Rajeev ^{[1
,2
]}

机构：

[1] Royal Inst Technol, KTH, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[2] Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, SE-75120 Uppsala, Sweden

[3] Cent Univ Rajasthan, Dept Phys, Bandar Sindri 305801, Rajasthan, India

[4] Brown Univ, Sch Engn, Providence, RI 02912 USA

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 86卷

基金：

瑞典研究理事会;

关键词：

Hydrogen storage materials; Dehydrogenation energy; Magnesium hydride; Chemical doping and mechanical strain; Ab initio study; INITIO MOLECULAR-DYNAMICS; HYDROGEN DESORPTION; TRANSITION-METALS; NI; MAGNESIUM; HYDRIDES; KINETICS; ENERGY; MN;

D O I：

10.1016/j.commatsci.2014.01.029

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this letter, density functional theory has been employed to investigate the release or desorption of hydrogen from the MgH2 (1 1 0) surface. To improve upon the energetics for hydrogen desorption from this system, the effects of strain and doping by Al, Si, Ti have been explored. Both of these two effects have been found to be effective. The strain applied along the X direction induces more prominent effects than along the Y direction. Regarding the doping, the system doped with Al gives the most noticeable effect. The Si doped system shows the least improvement while the Ti doped system lies in between as compared to the other two. The combination of doping and strain effects is found to be more efficacious. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：165 / 169

页数：5

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