Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study

This work reports the hydrogen storage, and delivery capacities of Sc and Y functionalized [1,1]paracyclophane using dispersion corrected density functional theory calculations. The Sc and Y atoms are bind strongly with benzene rings of [1,1]paracyclophane. Each Sc and Y atom functionalized over [1,1]paracyclophane adsorb up to 6H(2) molecules via Kubas interaction achieving maximum gravimetric density up to 8.22 wt% and 6.33 wt%, respectively. The calculated average hydrogen adsorption energy (0.36 eV) is lower than the chemisorption but higher than the physisorption process. The kinetic stabilities are veri-fied through the HOMO-LUMO gap and different global reactive descriptors. ADMP mo-lecular dynamics simulations reveal the reversibility of adsorbed H-2 molecules at sufficiently above the room temperature and the solidity of host material at 500 K. Average Van't Hoff desorption temperature for Sc and Y decorated system was calculated to be 439 K and 412 K respectively at 1 atm of pressure. Hence, we believe that Sc and Y functionalized [1,1] paracyclophane can be considered as a thermodynamically viable, and potential reversible hydrogen storage materials at ambient environment. (C) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

This work investigates the hydrogen storage and delivery capacities of Sc and Y functionalized [1,1]paracyclophane using density functional theory calculations. The results show that Sc and Y atoms strongly bind with benzene rings, allowing for the adsorption of up to 6H2 molecules. The materials exhibit high gravimetric densities and kinetic stabilities, making them promising candidates for reversible hydrogen storage.