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Ab initio insight into the physical properties of MgXH3 (X = Co, Cu, Ni) lead-free perovskite for hydrogen storage application

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dc.citedby15
dc.contributor.authorRehman Z.en_US
dc.contributor.authorRehman M.A.en_US
dc.contributor.authorRehman B.en_US
dc.contributor.authorSikiru S.en_US
dc.contributor.authorQureshi S.en_US
dc.contributor.authorAli E.M.en_US
dc.contributor.authorAwais M.en_US
dc.contributor.authorAmjad M.en_US
dc.contributor.authorIqbal I.en_US
dc.contributor.authorRafique A.en_US
dc.contributor.authorBibi S.en_US
dc.contributor.authorid57225362130en_US
dc.contributor.authorid57204391658en_US
dc.contributor.authorid57355281700en_US
dc.contributor.authorid57211063469en_US
dc.contributor.authorid56247296300en_US
dc.contributor.authorid57004451100en_US
dc.contributor.authorid57940545000en_US
dc.contributor.authorid57976351200en_US
dc.contributor.authorid58832018200en_US
dc.contributor.authorid57219255410en_US
dc.contributor.authorid56400623400en_US
dc.date.accessioned2024-10-14T03:17:33Z
dc.date.available2024-10-14T03:17:33Z
dc.date.issued2023
dc.description.abstractRenewable energy systems are vital for a sustainable future, where solid-state hydrogen storage can play a crucial role. Perovskite hydride materials have attracted the scientific community for hydrogen storage applications. The current work focuses on the theoretical study using density functional theory (DFT) to evaluate the characteristics of MgXH3 (X = Co, Cu, Ni) hydrides. The structural, vibrational, electronic, mechanical, thermodynamic, and hydrogen storage properties of these hydrides were investigated. The equilibrium lattice parameters were calculated using the Birch-Murnaghan equation of state-to-energy volume curves. The elastic constants (Cij) and relevant parameters, such as Born criteria, were calculated to confirm the mechanical stability of the hydrides. The Cauchy pressure (C p) revealed brittle or ductile behavior. The outcomes of the Pugh ratio, Poisson ratio, and anisotropy were also calculated and discussed. The absence of negative lattice vibrational frequencies in phonon dispersion confirmed the lattice�s dynamic stability. The heat capacity curves of thermodynamic properties revealed that hydrides can conduct thermal energy. The metallic character and ample interatomic distances of hydrides were confirmed by the band structure and population analysis, which confirmed that hydrides can conduct electrical energy and adsorb hydrogen. The density of state (DOS) and partial DOS unveiled the role of specific atoms in the DOS of the crystal. The calculated gravimetric hydrogen storage capacity of MgCoH3, MgCuH3, and MgNiH3 hydrides was 3.64, 3.32, and 3.49wt%, respectively. Our results provide a deeper understanding of its potential for hydrogen storage applications through a detailed analysis of MgXH3 (X = Co, Cu, Ni) perovskite hydride material. � 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.en_US
dc.description.natureFinalen_US
dc.identifier.doi10.1007/s11356-023-30279-0
dc.identifier.epage113902
dc.identifier.issue53
dc.identifier.scopus2-s2.0-85174490401
dc.identifier.spage113889
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85174490401&doi=10.1007%2fs11356-023-30279-0&partnerID=40&md5=80b6a41a2c2af86932ab430ab1df7d2d
dc.identifier.urihttps://irepository.uniten.edu.my/handle/123456789/33976
dc.identifier.volume30
dc.pagecount13
dc.publisherSpringeren_US
dc.sourceScopus
dc.sourcetitleEnvironmental Science and Pollution Research
dc.subjectDFT
dc.subjectElastic constants
dc.subjectElectronic structure
dc.subjectHydrogen storage
dc.subjectPerovskite hydrides
dc.subjectCalcium Compounds
dc.subjectHydrogen
dc.subjectOxides
dc.subjectThermodynamics
dc.subjectcalcium derivative
dc.subjecthydrogen
dc.subjectoxide
dc.subjectperovskite
dc.subjectthermodynamics
dc.titleAb initio insight into the physical properties of MgXH3 (X = Co, Cu, Ni) lead-free perovskite for hydrogen storage applicationen_US
dc.typeArticleen_US
dspace.entity.typePublication
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