Substitution effects on the hydrogen storage behavior of AB<sub>2</sub> alloys by first principles

doi:10.1007/s11467-011-0172-5

Front. Phys.

2011, Vol. 6

Issue (2) : 214-219 https://doi.org/10.1007/s11467-011-0172-5

RESEARCH ARTICLE

Substitution effects on the hydrogen storage behavior of AB₂ alloys by first principles

Fen LI^1,2,3, Ji-jun ZHAO^1,2(

), Li-xian SUN³(

)

1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China; 2. College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China; 3. Materials and Thermochemistry Laboratory, Dalian Institute of Chemical Physics, Dalian 116023, China

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Abstract

The hydrogen storage behavior of the TiCr₂ and ZrCr₂ alloys substituted with the third components (Zr, V, Fe, Ni) have been studied using first-principles calculations. The change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. Zr and V atoms devoted abundant electrons, leading to a great enhancement of the H absorption energy, while Fe and Ni atoms always accepted electrons, yielding a remarkable decrease of the H absorption energy. The hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure.

Keywords alloy hydrogen storage doping first-principles

Corresponding Author(s): ZHAO Ji-jun,Email:zhaojj@dlut.edu.cn; SUN Li-xian,Email:lxsun@dicp.ac.cn

Issue Date: 05 June 2011

Cite this article:

Fen LI,Ji-jun ZHAO,Li-xian SUN. Substitution effects on the hydrogen storage behavior of AB₂ alloys by first principles[J]. Front. Phys. , 2011, 6(2): 214-219.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-011-0172-5
https://academic.hep.com.cn/fop/EN/Y2011/V6/I2/214

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