Investigations of Physical Properties of XTiH and Implications for Solid State Hydrogen Storage.
This study adopts density functional theory to predict and thoroughly investigate new types of perovskite compounds for solid state storage of hydrogen. CaTiH and MgTiH perovskite hydrides are chosen and investigated using density functional theory in terms of ground state properties, electronic, me...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 11; pp. 1023 - 1031 |
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| Formato: | Artículo |
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De Gruyter
Nov2019
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=139631568&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 139631568 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Nov2019 vid: 74 iid: 11 pid: 1734 pub: De Gruyter artinfo: ui: 139631568 10.1515/zna-2019-0184 ppf: 1023 ppct: 8 formats: tig: atl: Investigations of Physical Properties of XTiH and Implications for Solid State Hydrogen Storage. aug: au: AL, Selgin affil: Department of Physics, Faculty of Arts and Sciences, Ahi Evran University, Kırşehir, Turkey, Tel.: +00903862803110 su: Hydrogen storage Elastic constants Electronic band structure Modulus of rigidity Density functional theory Brittle materials Density of states sug: subj: Hydrogen storage Elastic constants Electronic band structure Modulus of rigidity Density functional theory Brittle materials Density of states keyword: DFT Hydrogen Storage Modelling Solid State Storage ab: This study adopts density functional theory to predict and thoroughly investigate new types of perovskite compounds for solid state storage of hydrogen. CaTiH and MgTiH perovskite hydrides are chosen and investigated using density functional theory in terms of ground state properties, electronic, mechanical, and thermodynamic properties for solid state storage of hydrogen. Stability of compounds are verified by calculating formation energies. Several crucial parameters; elastic constants, bulk, Young, Shear modulus, and Cauchy pressures are computed and analysed in great detail. Mechanical stability evaluation indicated that both compounds are mechanically stable whereas MgTiH is ductile whilst CaTiH is a brittle material. In addition, mechanical anisotropy is analysed using 2D surfaces. Both compounds showed anisotropic behaviour in all directions except for linear compressibility. Electronic band structures and their corresponding density of states of compounds are obtained. The results indicate that both compounds have metallic nature. From the results presented here, it can be predicted that MgTiH is a better material for hydrogen storage with a gravimetric density of ∼4.01 wt %. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2019 holdings: @attributes: islocal: N |
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