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Article: Structural and reaction pathway analyses of Mg(BH4)2·2NH3 for hydrogen storage: A first-principles study

TitleStructural and reaction pathway analyses of Mg(BH<inf>4</inf>)<inf>2</inf>·2NH<inf>3</inf> for hydrogen storage: A first-principles study
Authors
KeywordsThermodynamic
Magnesium borohydride diammoniate
First principle
Hydrogen storage
Reaction mechanism
Issue Date2013
Citation
International Journal of Hydrogen Energy, 2013, v. 38, n. 6, p. 2836-2845 How to Cite?
AbstractMg(BH4)2·2NH3is a relatively new compound considered for hydrogen storage. The fundamental properties of the compound were comprehensively studied using first-principles calculations, such as crystal structure and electronic structure, reaction Gibbs free energy and possible reaction pathway. The calculated crystal structure is in good agreement with the experimental and other theoretical results. Results from electronic density of states (DOS) and electron localization function (ELF) show the covalent characteristics of the N-H and the B-H bonds, and the weak ionic interactions between the Mg atom and the NH3ligands or the (BH4)-ligands. The reaction Gibbs free energies of several possible decomposition reactions were calculated between 0 and 700 K. All the reactions are exothermic. The most likely reaction pathway of the dehydrogenation reaction was clarified to show five distinct steps. Copyright © 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/262876
ISSN
2023 Impact Factor: 8.1
2023 SCImago Journal Rankings: 1.513
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorYuan, Peng Fei-
dc.contributor.authorWang, Fei-
dc.contributor.authorSun, Qiang-
dc.contributor.authorJia, Yu-
dc.contributor.authorGuo, Z. X.-
dc.date.accessioned2018-10-08T09:28:41Z-
dc.date.available2018-10-08T09:28:41Z-
dc.date.issued2013-
dc.identifier.citationInternational Journal of Hydrogen Energy, 2013, v. 38, n. 6, p. 2836-2845-
dc.identifier.issn0360-3199-
dc.identifier.urihttp://hdl.handle.net/10722/262876-
dc.description.abstractMg(BH4)2·2NH3is a relatively new compound considered for hydrogen storage. The fundamental properties of the compound were comprehensively studied using first-principles calculations, such as crystal structure and electronic structure, reaction Gibbs free energy and possible reaction pathway. The calculated crystal structure is in good agreement with the experimental and other theoretical results. Results from electronic density of states (DOS) and electron localization function (ELF) show the covalent characteristics of the N-H and the B-H bonds, and the weak ionic interactions between the Mg atom and the NH3ligands or the (BH4)-ligands. The reaction Gibbs free energies of several possible decomposition reactions were calculated between 0 and 700 K. All the reactions are exothermic. The most likely reaction pathway of the dehydrogenation reaction was clarified to show five distinct steps. Copyright © 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.-
dc.languageeng-
dc.relation.ispartofInternational Journal of Hydrogen Energy-
dc.subjectThermodynamic-
dc.subjectMagnesium borohydride diammoniate-
dc.subjectFirst principle-
dc.subjectHydrogen storage-
dc.subjectReaction mechanism-
dc.titleStructural and reaction pathway analyses of Mg(BH<inf>4</inf>)<inf>2</inf>·2NH<inf>3</inf> for hydrogen storage: A first-principles study-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.ijhydene.2012.12.075-
dc.identifier.scopuseid_2-s2.0-84873109881-
dc.identifier.volume38-
dc.identifier.issue6-
dc.identifier.spage2836-
dc.identifier.epage2845-
dc.identifier.isiWOS:000315616400027-
dc.identifier.issnl0360-3199-

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