Li‐decorated Al 2 C monolayer as a potential template for hydrogen storage: A first‐principles perspective

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