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In this work, we studied the hydrogen adsorption-desorption properties andstorage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) usingdensity functional theory and molecular dynamic simulation. The Ti atom wasbonded strongly with the benzene ring of PCP222 via Dewar interaction.Subsequently, the calculation of the diffusion energy barrier revealed asignificantly high energy barrier of 5.97 eV preventing the Ti clustering overPCP222 surface. On adsorption of hydrogen, the first H2 molecule waschemisorbed over PCP222 with a binding energy of 1.79 eV with the Ti metals.Further addition of H2 molecules, however, exhibited their physisorption overPCP222-Ti through the Kubas type H2 interaction. The charge transfer mechanismduring the hydrogen adsorption was explored by the Hirshfeld charge analysisand electrostatic potential map, and the PDOS, and Baders topological analysisrevealed the nature of the interaction between Ti and H2. The PCP222functionalized with three Ti atoms showed a maximum hydrogen uptake capacity ofup to 7.37 wt%, which was fairly above the US-DOE criterion. The practical H2storage estimation revealed that at ambient conditions, the gravimetric densityof up to 6.06 wt% H2 molecules could be usable, and up to 1.31 wt% of adsorbedH2 molecules were retained with the host. The ADMP molecular dynamicssimulations assured the reversibility by desorption of adsorbed H2 and thestructural integrity of the host material at sufficiently above the desorptiontemperature (300K and 500K). Therefore, the Ti-functionalized PCP222 can beconsidered as a thermodynamically viable and potentially reversible H2 storagematerial.

Transition from chemisorption to physisorption of H2 on Ti functionalized [2,2,2]paracyclophane: A computational search for hydrogen storage