In the current investigation, the hydrogen storage capability of Li-decorated B2N2 nanosheets is evaluated via periodic first-principles studies. The results of the present study show that a double-sided B2N2 nanosheet decorated with a Li atom can be a suitable substrate and can take up 8H2 with a hydrogen gravimetric density of 12.4 wt %. The hydrogen gravimetric density obtained in the present study is more desirable than that of many recent studies. The average adsorption energy of adsorbed hydrogen on the studied adsorbent falls in the range from −0.22 to −0.32 eV. Hydrogen desorption can happen at TD = 288 K and the pressure of one atmosphere for the 8H2/2Li/B2N2 framework under environmental temperature. Likely, utilization of the 2Li/B2N2 adsorptive material for hydrogen storage intentions is deduced from the consequences of the current investigation.
