NickelMaghrebV1, France, Analysis, bibRecord, 000145

Hydrogen solid storage: First-principles study of ZrNiH3

Identifieur interne : 000145 ( France/Analysis ); précédent : 000144; suivant : 000146

Hydrogen solid storage: First-principles study of ZrNiH3

Auteurs : Youcef Bouhadda [Algérie] ; Amel Rabehi [Algérie] ; Youcef Boudouma [Algérie] ; Noureddine Fenineche [France] ; Samia Drablia [Algérie] ; Hocine Meradji [Algérie]

Source :

International journal of hydrogen energy [ 0360-3199 ] ; 2009.

RBID : Pascal:09-0433294

Descripteurs français

Pascal (Inist)
- Stockage hydrogène, Zirconium Nickel Hydrure, Structure cristalline, Structure électronique, Optimisation, Enthalpie, Déshydrogénation, Hydrure, Etude théorique, Méthode fonctionnelle densité.

English descriptors

KwdEn :
- Crystalline structure, Dehydrogenation, Density functional method, Electronic structure, Enthalpy, Hydrides, Hydrogen storage, Optimization, Theoretical study, Zirconium Nickel Hydrides.

Abstract

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.

Affiliations:

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Pascal:09-0433294

Le document en format XML

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<front><div type="abstract" xml:lang="en">The ZrNiH<sub>3</sub>
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Hydrogen solid storage: First-principles study of ZrNiH3

Hydrogen solid storage: First-principles study of ZrNiH3

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Descripteurs français

English descriptors

Abstract

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