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dc.creatorBatalović, Katarina
dc.creatorRadaković, Jana
dc.creatorKoteski, Vasil J.
dc.creatorSavić, Milijana
dc.date.accessioned2018-03-01T16:25:31Z
dc.date.available2018-03-01T16:25:31Z
dc.date.issued2015
dc.identifier.issn0360-3199 (print)
dc.identifier.issn1879-3487 (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/747
dc.description.abstractThermodynamics of hydride formation is one of the key properties of metal-hydrogen system and determines its applicability. Therefore, numerous researches are focused on the use of first-principles calculations as the predictive tool when investigating the stability of the hydrides. In this paper we use density functional theory to address two-step process of hydride formation in the MNi (M = Ti, Zr, Hf). Through systematic study of experimentally verified and hypothetical hydride phases, we examine the influence of crystal structure and intermetallic composition on electronic structure, stability and bonding of the hydrides. The unique properties and advantages of gamma-phase hydrides having orthorhombic crystal structure (space group Cmcm) for near-ambient hydrogen storage applications are pointed out, as well as the importance of further investigation of the crystal structure of the beta-phase hydrides. Calculated enthalpies of hydride formation/decomposition and desorption temperatures show good agreement with the wide range of experimental data taken from literature, demonstrating predictive power of the used approach for addressing structure-property relationship and giving complete overview of the important representatives of AB class of intermetallic compounds. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171001/RS//
dc.rightsrestrictedAccessen
dc.sourceInternational Journal of Hydrogen Energyen
dc.subjectHydrogen storageen
dc.subjectThermodynamicsen
dc.subjectDensity functional theoryen
dc.subjectIntermetallicsen
dc.subjectStructure-property relationshipen
dc.titleDensity functional theory guide to structure and thermodynamics of metal hydrides - Case study of (Ti, Zr, Hf)Ni intermetallic compoundsen
dc.typearticleen
dcterms.abstractБаталовић Катарина; Радаковић Јана; Котески Васил Ј.; Савић Милијана;
dc.citation.volume40
dc.citation.issue38
dc.citation.spage13029
dc.citation.epage13038
dc.identifier.wos000361778500012
dc.identifier.doi10.1016/j.ijhydene.2015.07.142
dc.citation.rankM21
dc.identifier.scopus2-s2.0-84941173808


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