Please use this identifier to cite or link to this item: http://dspace.iitrpr.ac.in:8080/xmlui/handle/123456789/2074
Title: Reversible hydrogen adsorption in Li functionalized [1,1]paracyclophane
Authors: Sathe, R. Y.
Kumar, T. J. D.
Keywords: Hydrogen adsorption
Density functional theory
CHELPG analysis
Born-oppenheimer molecular
dynamics
[1,1]paracyclophane
Issue Date: 12-Jul-2021
Abstract: Hydrogen 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 meeting the 2020 targets of DOE
URI: http://localhost:8080/xmlui/handle/123456789/2074
Appears in Collections:Year-2020

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