Hydrogen storage in MgX (X = Cu and Ni) ...
Type de document :
Article dans une revue scientifique
URL permanente :
Titre :
Hydrogen storage in MgX (X = Cu and Ni) systems - is there still news?
Auteur(s) :
Lefevre, Gauthier [Auteur]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Saitzek, Sebastien [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Desfeux, Rachel [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Kunkel, Nathalie [Auteur]
SAYEDE, Adlane [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Saitzek, Sebastien [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Desfeux, Rachel [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Kunkel, Nathalie [Auteur]
SAYEDE, Adlane [Auteur]
UCCS Équipe Couches Minces & Nanomatériaux
Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Titre de la revue :
Journal of Power Sources
Numéro :
402
Pagination :
394-401
Éditeur :
Elsevier
Date de publication :
2018-10-31
Mot(s)-clé(s) en anglais :
Hydrogen storage
Magnesium based alloy
Metal hydrides
DFT prediction
Evolutionary algorithm
Magnesium based alloy
Metal hydrides
DFT prediction
Evolutionary algorithm
Discipline(s) HAL :
Chimie/Chimie inorganique
Résumé en anglais : [en]
Among lightweight materials, magnesium-containing systems are of interest for hydrogen storage. Here, we use an efficient prediction scheme at ab initio level in order to identify new magnesium-based alloys that are stable ...
Lire la suite >Among lightweight materials, magnesium-containing systems are of interest for hydrogen storage. Here, we use an efficient prediction scheme at ab initio level in order to identify new magnesium-based alloys that are stable under elevated pressure. The calculations show that pressure can radically change the minimum energy compositions and various new Mg-rich compounds were found under these conditions. For these Mg-rich compounds, a careful investigation and a search for potential hydrides was carried out and our study on the electronic properties reveals interesting information on the behavior of hydrogen atoms. Our theoretical investigations are in good agreement with very recent experimental results and demonstrate a possibility to identify destabilized metal hydrides. Consequently, the present result encourages the use of similar prediction schemes in order to identify and design destabilized systems for hydrogen storage applications.Lire moins >
Lire la suite >Among lightweight materials, magnesium-containing systems are of interest for hydrogen storage. Here, we use an efficient prediction scheme at ab initio level in order to identify new magnesium-based alloys that are stable under elevated pressure. The calculations show that pressure can radically change the minimum energy compositions and various new Mg-rich compounds were found under these conditions. For these Mg-rich compounds, a careful investigation and a search for potential hydrides was carried out and our study on the electronic properties reveals interesting information on the behavior of hydrogen atoms. Our theoretical investigations are in good agreement with very recent experimental results and demonstrate a possibility to identify destabilized metal hydrides. Consequently, the present result encourages the use of similar prediction schemes in order to identify and design destabilized systems for hydrogen storage applications.Lire moins >
Langue :
Anglais
Comité de lecture :
Oui
Audience :
Internationale
Vulgarisation :
Non
Établissement(s) :
ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille
CNRS
Centrale Lille
Univ. Artois
Université de Lille
Collections :
Équipe(s) de recherche :
Couches minces & nanomatériaux (CMNM)
Date de dépôt :
2019-09-25T15:06:54Z
2021-03-08T11:49:14Z
2021-03-08T11:49:14Z