Work

Density functional theory study on LaNi4.5Al0.5hydride phase: electronic properties and sites occupation

Year: 2007

Type: article

Abstract: In this paper the crystal structure, electronic structure and hydrogen site occupation of LaNi 4.5 Al 0.5 H y hydride phase ( y = 5.0, 6.0) have been investigated by using full-potential linearized augmented plane wave method. The hydrogen atoms were found to prefer the 6m, 12o and 12n sites, while no 4h sites were occupied. A narrowed Ni-d band is found due to the lattice expansion, the total density of states at E F increases with y , which indicates that the compounds become less stable. The interaction between Al and Ni, H plays a dominant role in the stability of LaNi 4.5 Al 0.5 H y hydride phase. The smaller the shift of E F towards the higher energy region, the more stable the compounds will be. The obtained results are compared with experimental data and discussed in the light of previous works.

Source: Chinese Physics

DOI: 10.1088/1009-1963/16/7/042

Authors: Chen Dong, Yu Ben-Hai, Wang Chun-Lei, Gao Tao

Institutions: Xinyang Normal University, Sichuan University

Language: English

Topic: Hydrogen Storage and Materials

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: bronze

Funder: National Natural Science Foundation of China

Award: La-Ni-Al储氢材料微观特性研究