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
