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Hydrogen storage in perovskite - type oxides ABO3 for Ni / MH battery applications / Qiang Wang in Industrial & engineering chemistry research, Vol. 51 N° 37 (Septembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 11821–11827 Titre : Hydrogen storage in perovskite - type oxides ABO3 for Ni / MH battery applications : A density functional investigation Type de document : texte imprimé Auteurs : Qiang Wang, Auteur ; Zhiqian Chen, Auteur ; Yungui Chen, Auteur Année de publication : 2012 Article en page(s) : pp. 11821–11827 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Hydrogen  Oxides Résumé : Perovskite oxides were typically considered as the electronic and ionic conductors for application in the electrolytes for solid oxides fuel cells (SOFCs). Recently, LaFeO3-based systems were mainly focused on the electrochemical property for the anode of Ni/MH batteries in our previous work, and the exciting results of their electrochemistry capacity and cycle life examination exhibited much scientific values for further investigation. In the present work, the effects of A (La)-site or B (Fe)-site metal ions doped and substituted on the fundamental properties of these materials were calculated by a first-principle approach. In conjunction with the experimental results, the microscopic mechanisms of the doped or substituted effect were discussed and elucidated. On the other hand, the hydrides of LaFe(Cr)O3 were established and computed to explore the nature of electrochemical behaviors of these perovskite oxides. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202284z [article] Hydrogen storage in perovskite - type oxides ABO3 for Ni / MH battery applications : A density functional investigation [texte imprimé] / Qiang Wang, Auteur ; Zhiqian Chen, Auteur ; Yungui Chen, Auteur . - 2012 . - pp. 11821–11827. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 11821–11827 Mots-clés : Hydrogen  Oxides Résumé : Perovskite oxides were typically considered as the electronic and ionic conductors for application in the electrolytes for solid oxides fuel cells (SOFCs). Recently, LaFeO3-based systems were mainly focused on the electrochemical property for the anode of Ni/MH batteries in our previous work, and the exciting results of their electrochemistry capacity and cycle life examination exhibited much scientific values for further investigation. In the present work, the effects of A (La)-site or B (Fe)-site metal ions doped and substituted on the fundamental properties of these materials were calculated by a first-principle approach. In conjunction with the experimental results, the microscopic mechanisms of the doped or substituted effect were discussed and elucidated. On the other hand, the hydrides of LaFe(Cr)O3 were established and computed to explore the nature of electrochemical behaviors of these perovskite oxides. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202284z

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