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Catalytic effect of transition metal doped in the Li - N - H system for hydrogen storage / Qiang Wang in Industrial & engineering chemistry research, Vol. 49 N° 13 (Juillet 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 13 (Juillet 2010) . - pp. 5993-5996 Titre : Catalytic effect of transition metal doped in the Li - N - H system for hydrogen storage : A first principle investigation Type de document : texte imprimé Auteurs : Qiang Wang, Auteur ; Zhiqian Chen, Auteur ; Yu, Wenbin, Auteur Année de publication : 2010 Article en page(s) : pp. 5993-5996 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Storage  Catalytic  reaction Résumé : The ternary Li—M—N—H systems, in which one of the Li sites in LiNH2 was substituted by transition metals (Ti, Cr, Fe, or Ni), were calculated with a first principle to explore new ternary systems for hydrogen storage. In order to evaluate their properties of hydrogen storage, the electronic structures, N—H chemical bonds, and thermodynamics of these systems were extensively computed and analyzed. In contrast to the Li—N—H system, these results proved a favorable energy cost to break the N-H bond and dissociate the H atom from these ternary amides. Of particular interest, there was a significant improvement in thermodynamics of the Li-Ti-N-H system, which had a reaction enthalpy of -46.6 kJ/mol compared with that of -75.67 kJ/mol in the Li—N—H system. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=22974415 [article] Catalytic effect of transition metal doped in the Li - N - H system for hydrogen storage : A first principle investigation [texte imprimé] / Qiang Wang, Auteur ; Zhiqian Chen, Auteur ; Yu, Wenbin, Auteur . - 2010 . - pp. 5993-5996. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 13 (Juillet 2010) . - pp. 5993-5996 Mots-clés : Storage  Catalytic  reaction Résumé : The ternary Li—M—N—H systems, in which one of the Li sites in LiNH2 was substituted by transition metals (Ti, Cr, Fe, or Ni), were calculated with a first principle to explore new ternary systems for hydrogen storage. In order to evaluate their properties of hydrogen storage, the electronic structures, N—H chemical bonds, and thermodynamics of these systems were extensively computed and analyzed. In contrast to the Li—N—H system, these results proved a favorable energy cost to break the N-H bond and dissociate the H atom from these ternary amides. Of particular interest, there was a significant improvement in thermodynamics of the Li-Ti-N-H system, which had a reaction enthalpy of -46.6 kJ/mol compared with that of -75.67 kJ/mol in the Li—N—H system. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=22974415

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