The potential application of Li-decorated Al2C template for hydrogen storage is researched by using periodic DFT computations. Based on the obtained results, pristine Al2C monolayer gets adsorb up to four H2 molecules that give hydrogen uptake capacities of 5.7 wt% with an average binding energy of 0.14 eV/H2. It is predicted that the decoration of Al2C monolayer with Li atoms significantly improves the hydrogen storage ability of the desired monolayer compared to that of pristine Al2C monolayer. This can be attributed to the polarization of H2 molecules induced by the charge transfer from Li atoms to Al2C monolayer. Decoration of Al2C monolayer with two Li atoms gives a promising medium that gets adsorb maximum of ten H2 molecules with hydrogen uptake capacities of 12.1 wt% and adsorption energies within the range of 0.24-0.47 eV. It is inferred that hydrogen desorption from 2Li/Al2C (10H2) system can occur at TD = 313 K and P = 1 atm which is near to the ambient conditions. This is an important result indicating potential usage of 2Li/Al2C medium for hydrogen storage purposes.
