Hydrogen solid storage: First-principles study of ZrNiH3

被引：32

作者：

Bouhadda, Youcef ^{[1
]}

Rabehi, Amel ^{[1
]}

Boudouma, Youcef ^{[2
]}

Fenineche, Noureddine ^{[3
]}

Drablia, Samia ^{[4
]}

Meradji, Hocine ^{[4
]}

机构：

[1] Unite Rech Appl Energies Renouvelables, Ghardaia, Algeria

[2] Fac Phys USTHB, Algiers, Algeria

[3] UTBM, LERMPS, Belfort, France

[4] Univ Annaba, Lab LPR, Dept Phys, Fac Sci, Annaba, Algeria

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2009年 / 34卷 / 11期

关键词：

FP-LAPW; WIEN2K; Hydrides; ZrNiH3; Electronic structure; Hydrogen storage; Enthalpy of formation; INTERSTITIAL SITE OCCUPATION; ELECTRONIC-STRUCTURE; HYDRIDE MATERIALS; H SYSTEM; PHASE;

D O I：

10.1016/j.ijhydene.2008.12.082

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ZrNiH3 compound is a good candidate for hydrogen storage. In this work we used the first-principles calculation to study this compound. The crystal structures, the electronic properties and the optimization of the internal parameters are treated by the FP-LAPW method implanted in the WIEN2K code. The enthalpies of the dehydrogenation of the ZrNiH3 compound are calculated. We found that the enthalpy is about -42.89 kJ/mol H, greater but similar to the experimental value of -34.3 kJ/mol H. Potential reasons for this discrepancy are discussed. (C) 2009 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.

引用

页码：4997 / 5002

页数：6

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