Gas Storage Potential of Li-decorated ExBox4+

Abstract: The newly developed compound ExBox4+ is explored to check whether it is a proficient hydrogen storage material. Both exoherdal and endohedral hydrogen adsorption on ExBox4+ are studied. Endohedral hydrogen molecules interact strongly than exohedral ones. The hydrogen adsorption energy is as good as the recently studied charged fullerenes. The hydrogen storage capacity appears to be ~4.3 wt%. The endohedral CO sorption is also analysed with the help of DFT. The first principle DFT calculation and MD simulation are performed to investigate the effect of lithium doping on the gas adsorbing capacity and adsorption enthalpy as well as adsorption energy of ExBox4+.The metal atom interaction with ExBox4+is found to be pretty strong, and the interaction energy appears to be higher than the metal cohesive energy.The thermodynamic parameters suggest that metal doping method is spontaneous in nature. The analysis of adsorption energy, thermodynamic properties and MD simulation results suggest that Li doped ExBox4+ can be a promising gas adsorbing material. Lithium doping increases the gas adsorption capacity of ExBox4+. The Li decorated ExBox4+ is found to adsorb twenty four hydrogen molecules with a gravimetric wt% of 6.23. Adsorption of CO on the metal decorated ExBox4+ is also studied. AIM analysis is performed to obtain a general idea of the bonding interaction between Li-H and Li-C.