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.

氢是替代汽车中化石燃料的好选择。对于具有高重量密度的车辆应用，储存氢是一项艰巨的任务。利用密度泛函理论研究了被Li官能化的[1,1]对环环烷的氢吸附能力。Li官能化的[1,1]对环环烷酮物理吸附8 H ₂达到最大氢重量百分比达13.42％。所有正振动频率和前沿分子轨道能量的显着差异证实了主体的稳定性和较高的绝对硬度。分子动力学模拟证明了在Li官能化的[1,1]对环环烷上的氢吸附具有热稳定性和可逆性，这意味着车载可逆储氢变得容易。我们的发现证实，李修饰的[1,1]对苯并oph烷是一种良好的储氢材料，可以满足DOE 2020年的目标。