First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides

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dc.authorid0000-0003-2574-3516en_US
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorCandan, Abdullah
dc.contributor.authorGencer, Ayşenur
dc.contributor.authorIşık, Mehmet
dc.date.accessioned2019-12-06T20:30:08Z
dc.date.available2019-12-06T20:30:08Z
dc.date.issued2019
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Fizik Bölümüen_US
dc.description.abstractIn the present study, NaXH3 (X = Mn, Fe, Co) perovskite type hydrides have been investigated by performing first-principles calculation. The results of the structural optimizations show that all these compounds have negative formation energy implying the thermodynamic stability and synthesisability. The mechanical stability of these compounds has been studied with the elastic constants. Moreover, the polycrystalline properties like bulk modulus, Poisson's ratio, etc. have been obtained using calculated elastic constants of interest compounds. The electronic properties have been studied and band structures have been drawn with the corresponding partial density of states. These plots indicated that NaXH3 hydrides show metallic characteristics. The charge transfer characteristics in these compounds have been studied with the Bader partial charge analysis. The phonon dispersion curves and corresponding density of states indicated that NaXH3 compounds are dynamically stable compounds. The investigation on hydrogen storage characteristics of NaXH3 compounds resulted in hydrogen storage capacities of 3.74, 3.70 and 3.57 wt% for X = Mn, Fe and Co, respectively. The present study is the first investigation of NaXH3 perovskite type hydrides as known up to date and may provide remarkable contribution to the future researches in hydrogen storage applications.en_US
dc.description.sponsorshipAhi Evran Üniversitesi: PYO-KMY.4001.15.001en_US
dc.description.sponsorshipThis work was supported by the Ahi Evran University Research Project Unit under Project No PYO-KMY.4001.15.001 .en_US
dc.identifier.citationSürücü, G., Candan, A., Gencer, A., Işık, M. (2019). First-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydrides. International Journal of Hydrogen Energy, 44, 57, 30218-30225.
dc.identifier.doi10.1016/j.ijhydene.2019.09.201
dc.identifier.endpage30225en_US
dc.identifier.issn0360-3199
dc.identifier.issue57en_US
dc.identifier.scopus2-s2.0-85074360193
dc.identifier.scopusqualityQ1
dc.identifier.startpage30218en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.ijhydene.2019.09.201
dc.identifier.urihttps://hdl.handle.net/11492/1985
dc.identifier.volume44en_US
dc.identifier.wosWOS:000498752900036
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorGencer, Ayşenur
dc.language.isoen
dc.publisherElsevier Ltden_US
dc.relation.journalInternational Journal of Hydrogen Energyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBand Structureen_US
dc.subjectDynamic Stabilityen_US
dc.subjectFirst Principle Calculationen_US
dc.subjectHydrogen Storageen_US
dc.subjectPerovskite Type Hydridesen_US
dc.titleFirst-principle investigation for the hydrogen storage properties of NaXH3 (X= Mn, Fe, Co) perovskite type hydridesen_US
dc.typeArticle

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