Theoretical Investigation of Mg-based alloys for hydrogen storage

Lefevre, Gauthier; Saitzek, Sebastien; Desfeux, Rachel; SAYEDE, Adlane

Document type :

Autre communication scientifique (congrès sans actes - poster - séminaire...): Autre communication scientifique

Permalink :

http://hdl.handle.net/20.500.12210/61281

Title :

Theoretical Investigation of Mg-based alloys for hydrogen storage

Author(s) :

Lefevre, Gauthier [Auteur]

Saitzek, Sebastien [Auteur]

UCCS Équipe Couches Minces & Nanomatériaux
Desfeux, Rachel [Auteur]

UCCS Équipe Couches Minces & Nanomatériaux
SAYEDE, Adlane [Auteur]

UCCS Équipe Couches Minces & Nanomatériaux

Conference title :

E-MRS 2019 SPRING MEETING

City :

Nice

Country :

France

Start date of the conference :

2019-05-27

HAL domain(s) :

Chimie

English abstract : [en]

Hydrogen is a promising energy carrier, compatible with the sustainable energy concept. In this field, solid-state hydrogen-storage is a key challenge in developing hydrogen economy. The capability of absorption of large ...
Show more >Hydrogen is a promising energy carrier, compatible with the sustainable energy concept. In this field, solid-state hydrogen-storage is a key challenge in developing hydrogen economy. The capability of absorption of large quantities of hydrogen makes intermetallic systems of particular interest. Light metals, especially magnesium, possess a high gravimetric hydrogen density but not the capabilities of good kinetic and absorption\/desorption process. Improvement of these can be achieved by magnesium based alloys and in this context, theoretical prediction of new structures would be useful to orient prospective experimental synthesis. In this work, efforts have been devoted to the theoretical investigation of binary systems with pressure consideration. An efficient prediction of stable alloys under pressure for magnesium-based system was performed at ab initio level. The effect of pressure change radically the minimal energy compositions and various rich-Mg compounds were found. Results are in agreement with recent exploration and new synthesis methods. For interesting alloys, a careful investigation of potential hydrides has been performed, and electronic properties denote interesting informations on hydrogen atom behaviour in magnesium-based alloys. Results are giving attractive insights on identifying destabilized metal hydrides and encouraging the use of similar work to design hydride systems.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Research team(s) :

Couches minces & nanomatériaux (CMNM)

Submission date :

2022-03-08T13:49:56Z

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