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dc.creatorVujasin, Radojka
dc.creatorGrbović-Novaković, Jasmina
dc.creatorNovaković, Nikola
dc.creatorGiusepponi, Simone
dc.creatorCelino, Massimo
dc.date.accessioned2018-03-01T17:20:46Z
dc.date.available2018-03-01T17:20:46Z
dc.date.issued2017
dc.identifier.issn0925-8388 (print)
dc.identifier.issn1873-4669 (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/1382
dc.description.abstractDoping of MgH2 with transition metals and their oxides is well-known procedure to improve its hydrogen (de) sorption properties, namely to lower the temperature of desorption and to achieve the kinetics speedup. In order to assess the influence Ti and TiO2 doping has on H mobility and to characterize structurally and electronically observed differences, MgH2-Mg interface doped with both Ti and TiO2 have been studied using ab-initio interface molecular dynamics and bulk calculations. Results suggest different mechanisms of MgH2 structure destabilization. The presence of dopants significantly stabilize MgH2-Mg interface, which is confirmed by work of adhesion computation. Calculated formation energies show that interface system with doped TiO2 is more stable. In terms of H mobility, molecular dynamics simulations confirm that Ti doping is more effective than TiO2 in lowering the desorption temperature. The mobility of hydrogen atoms close to dopant is much higher in the case of Ti than in the case of TiO2. Electronic structure characterization reveals that oxygen atoms with high electron affinity forms more pronounced ionic bonding with Ti and the other neighbor Mg atoms. This in turn cause a shorter Ti-H bonds in first coordination than in the case of Ti doping and further reduction of H atoms mobility. This is in accordance with molecular dynamics predictions. (C) 2016 Elsevier B.V. All rights reserved.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45012/RS//
dc.relationENEA, Italian National Agency for New Technologies, Energy and Sustainable Economic Development, project HYDROSTORE - Italian Industria Program [EEO I 00004], COST Action MP1103 Nanostructured materials for solid state hydrogen storage
dc.rightsrestrictedAccessen
dc.sourceJournal of Alloys and Compoundsen
dc.subjectab initio calculationsen
dc.subjectHydrogen storageen
dc.subjectHydrogen desorptionen
dc.subjectInterfacesen
dc.subjectDopantsen
dc.subjectOxidationen
dc.titleAb-initio study of hydrogen mobility in the vicinity of MgH2-Mg interface: The role of Ti and TiO2en
dc.typearticleen
dcterms.abstractЦелино, Массимо; Вујасин Радојка; Гиусеппони, Симоне; Грбовић-Новаковић Јасмина; Новаковић Никола;
dc.citation.volume696
dc.citation.spage548
dc.citation.epage559
dc.identifier.wos000391819800074
dc.identifier.doi10.1016/j.jallcom.2016.11.250
dc.identifier.scopus2-s2.0-85000948308


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