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Article: Structural, energetic and thermodynamic analyses of Ca(BH4)2·2NH3 from first principles calculations

TitleStructural, energetic and thermodynamic analyses of Ca(BH<inf>4</inf>)<inf>2</inf>·2NH<inf>3</inf> from first principles calculations
Authors
KeywordsAb initio calculations
Bandstructure
Thermodynamic properties
Inorganic compounds
Issue Date2012
Citation
Journal of Solid State Chemistry, 2012, v. 185, p. 206-212 How to Cite?
AbstractCa(BH4)2·2NH3is a relatively new compound with potential application in hydrogen storage. Here the fundamental properties of the compound, such as electronic structure, energetic and thermodynamic properties, were comprehensively studied using first-principles calculations. Results from electronic density of states (DOS) and electron localization function (ELF) indicate the covalent bond nature of the NH bond and the BH bond. Charge density analyses show weak ionic interactions between the Ca atom and the NH3complexes or the (BH4)-complexes. The calculated vibration frequencies of BH and NH are in good agreement with other theoretical and experimental results. Furthermore, we calculated the reaction enthalpy and reaction Gibbs free energy at a range of temperature 0700 K. Our results are in good agreement with experimental results in literature. Possible reaction mechanism of the decomposition reaction is proposed. © 2011 Elsevier Inc. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/262947
ISSN
2023 Impact Factor: 3.2
2023 SCImago Journal Rankings: 0.600
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, Zheng Xiao-
dc.date.accessioned2018-10-08T09:28:54Z-
dc.date.available2018-10-08T09:28:54Z-
dc.date.issued2012-
dc.identifier.citationJournal of Solid State Chemistry, 2012, v. 185, p. 206-212-
dc.identifier.issn0022-4596-
dc.identifier.urihttp://hdl.handle.net/10722/262947-
dc.description.abstractCa(BH4)2·2NH3is a relatively new compound with potential application in hydrogen storage. Here the fundamental properties of the compound, such as electronic structure, energetic and thermodynamic properties, were comprehensively studied using first-principles calculations. Results from electronic density of states (DOS) and electron localization function (ELF) indicate the covalent bond nature of the NH bond and the BH bond. Charge density analyses show weak ionic interactions between the Ca atom and the NH3complexes or the (BH4)-complexes. The calculated vibration frequencies of BH and NH are in good agreement with other theoretical and experimental results. Furthermore, we calculated the reaction enthalpy and reaction Gibbs free energy at a range of temperature 0700 K. Our results are in good agreement with experimental results in literature. Possible reaction mechanism of the decomposition reaction is proposed. © 2011 Elsevier Inc. All rights reserved.-
dc.languageeng-
dc.relation.ispartofJournal of Solid State Chemistry-
dc.subjectAb initio calculations-
dc.subjectBandstructure-
dc.subjectThermodynamic properties-
dc.subjectInorganic compounds-
dc.titleStructural, energetic and thermodynamic analyses of Ca(BH<inf>4</inf>)<inf>2</inf>·2NH<inf>3</inf> from first principles calculations-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.jssc.2011.11.009-
dc.identifier.scopuseid_2-s2.0-83855163450-
dc.identifier.volume185-
dc.identifier.spage206-
dc.identifier.epage212-
dc.identifier.eissn1095-726X-
dc.identifier.isiWOS:000298937000032-
dc.identifier.issnl0022-4596-

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