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In this work, we have studied the hydrogen adsorption-desorption propertiesand storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222)using dispersion-corrected density functional theory and molecular dynamicsimulation. The Li atom was found to bond strongly with the benzene ring ofPCP222 via Dewar interaction. Subsequently, the calculation of the diffusionenergy barrier revealed a significantly high energy barrier of 1.38 eV,preventing the Li clustering on PCP222. The host material, PCP222-3Li adsorbedup to 15H2 molecules via a charge polarization mechanism with an averageadsorption energy of 0.145 eV/5H2, suggesting a physisorption type ofadsorption. The PCP222 functionalized with three Li atom showed maximumhydrogen uptake capacity up to 8.32 wt%, which was fairly above the US-DOEcriterion. The practical storage estimation revealed that the PCP222-3Lidesorbed 100% of adsorbed H2 molecules at the temperature range of 260 K-300 Kand pressure range of 1-10 bar. The maximum H2 desorption temperature estimatedby the Vant-Hoff relation was found to be 219 K and 266 K at 1 bar and 5 bar,respectively. The ADMP molecular dynamics simulations assured the reversibilityof adsorbed H2 and the structural integrity of the host material atsufficiently above the desorption temperature (300K and 500K). Therefore, theLi-functionalized PCP222 can be considered as a thermodynamically viable andpotentially reversible H2 storage material below room temperature.

Hydrogen storage in Li functionalized [2,2,2]paracyclophane at cryogenic to room temperatures: A computational quest