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dc.contributor.authorKumar, S.-
dc.contributor.authorKumar, T. J. D.-
dc.date.accessioned2021-10-07T21:36:02Z-
dc.date.available2021-10-07T21:36:02Z-
dc.date.issued2021-10-08-
dc.identifier.urihttp://localhost:8080/xmlui/handle/123456789/2936-
dc.description.abstractPorous metal−graphyne framework (MGF) made up of graphyne linker decorated with lithium has been investigated for hydrogen storage. Applying density functional theory spin-polarized generalized gradient approximation with the Perdew−Burke−Ernzerhof functional containing Grimme’s diffusion parameter with double numeric polarization basis set, the structural stability, and physicochemical properties have been analyzed. Each linker binds two Li atoms over the surface of the graphyne linker forming MGF-Li8 by Dewar coordination. On saturation with hydrogen, each Li atom physisorbs three H2 molecules resulting in MGF-Li8-H24. H2 and Li interact by charge polarization mechanism leading to elongation in average H− H bond length indicating physisorption. Sorption energy decreases gradually from ≈0.4 to 0.20 eV on H2 loading. Molecular dynamics simulations and computed sorption energy range indicate the high reversibility of H2 in the MGF-Li8 framework with the hydrogen storage capacity of 6.4 wt %. The calculated thermodynamic practical hydrogen storage at room temperature makes the Li-decorated MGF system a promising hydrogen storage material.en_US
dc.language.isoen_USen_US
dc.subjectHydrogen storageen_US
dc.subjectDewar coordinationen_US
dc.subjectcharge polarizationen_US
dc.subjectmolecular dynamicsen_US
dc.subjectdensity functional theoryen_US
dc.titleElectronic structure calculations of hydrogen storage in Lithium-Decorated Metal-Graphyne frameworken_US
dc.typeArticleen_US
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