Please use this identifier to cite or link to this item: http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/2028
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dc.contributor.authorSathe, R. Y.-
dc.contributor.authorKumar, T. J. D.-
dc.date.accessioned2021-07-05T22:23:49Z-
dc.date.available2021-07-05T22:23:49Z-
dc.date.issued2021-07-06-
dc.identifier.urihttp://localhost:8080/xmlui/handle/123456789/2028-
dc.description.abstractHydrogen is a good alternative to replace fossil fuels in automobiles. Storage of hydrogen for vehicular applications with high gravimetric density is a challenging task. The hydrogen sorption capacity of [1,1]paracyclophane functionalized with Li is investigated using density functional theory. Li functionalized [1,1]paracyclophane physisorbs 8 H2 achieving the maximum hydrogen weight percentage up to 13.42 %. All positive vibrational frequencies and a significant difference in the energy of frontier molecular orbitals confirm the stability and high absolute hardness of the host. Molecular dynamics simulations prove the thermal stability and reversibility of hydrogen adsorption over Li functionalized [1,1] paracyclophane implying the ease of on-board reversible hydrogen storage. Our findings confirm that Li decorated [1,1]paracylophane is a good hydrogen storage material meetingen_US
dc.language.isoen_USen_US
dc.subjectHydrogen adsorptionen_US
dc.subjectDensity functional theoryen_US
dc.subjectCHELPG analysisen_US
dc.subjectBorn-oppenheimer molecularen_US
dc.subjectdynamicsen_US
dc.subject[1,1]paracyclophaneen_US
dc.titleReversible hydrogen adsorption in Li functionalized [1,1]paracyclophaneen_US
dc.typeArticleen_US
Appears in Collections:Year-2020

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