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Nature of Ti species in the Li-Mg-N-H system for hydrogen storage / Qiang Wang in Industrial & engineering chemistry research, Vol. 48 N° 11 (Juin 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 11 (Juin 2009) . - pp. 5250–5254 Titre : Nature of Ti species in the Li-Mg-N-H system for hydrogen storage : a theoretical and experimental investigation Type de document : texte imprimé Auteurs : Qiang Wang, Auteur ; Yungui Chen, Auteur ; Gao Niu, Auteur Année de publication : 2009 Article en page(s) : pp. 5250–5254 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Li−Mg−N−H  system  Ti  species  Li2MgN2H2  Crystal  structure Résumé : With the properties of the Li−Mg−N−H system improved by the doped Ti species, the activation energies of these systems were estimated by an Arrhenius plot, and this elucidated a slightly decreased value with doped TiF3. To explore the nature of Ti species in the Li−Mg−N−H system, the crystal structure of Li2MgN2H2 with doped Ti was calculated and determined as Li7TiMg4(N2H2)4 by a first principle approach. As a result, the Li−N and N−H bonds in Li7TiMg4(N2H2)4 were markedly weakened, which were evaluated by the energies of Li/H vacancy formation. Moreover, the weakened Li−N bonds indicated a considerable improvement in hydrogen absorption of Li2MgN2H2 with doped Ti, which was close to the experimental results. Otherwise, the weakened N−H bonds indicated a theoretical possibility that Li2MgN2H2 could be destabilized for further hydrogen desorption at an elevated temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900070a [article] Nature of Ti species in the Li-Mg-N-H system for hydrogen storage : a theoretical and experimental investigation [texte imprimé] / Qiang Wang, Auteur ; Yungui Chen, Auteur ; Gao Niu, Auteur . - 2009 . - pp. 5250–5254. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 11 (Juin 2009) . - pp. 5250–5254 Mots-clés : Li−Mg−N−H  system  Ti  species  Li2MgN2H2  Crystal  structure Résumé : With the properties of the Li−Mg−N−H system improved by the doped Ti species, the activation energies of these systems were estimated by an Arrhenius plot, and this elucidated a slightly decreased value with doped TiF3. To explore the nature of Ti species in the Li−Mg−N−H system, the crystal structure of Li2MgN2H2 with doped Ti was calculated and determined as Li7TiMg4(N2H2)4 by a first principle approach. As a result, the Li−N and N−H bonds in Li7TiMg4(N2H2)4 were markedly weakened, which were evaluated by the energies of Li/H vacancy formation. Moreover, the weakened Li−N bonds indicated a considerable improvement in hydrogen absorption of Li2MgN2H2 with doped Ti, which was close to the experimental results. Otherwise, the weakened N−H bonds indicated a theoretical possibility that Li2MgN2H2 could be destabilized for further hydrogen desorption at an elevated temperature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900070a