“…The average adsorption energy [ E ads (eV/H 2 )] are computed using the following equation: ,,, E normala normald normals = E normalT normalo normalt normala normall − ( E h − B N / G r + n E H 2 ) n where E Total is the total energy of the complex (h-BN/Gr+H2), E h–BN/Gr is the total energy of the h-BN/Gr heterostructure, n is the number of H 2 molecules, and E H 2 refer to the total energy of H 2 molecule. The hydrogen molecules are gradually increased on the hexagonal site of the cavity up to the maximum available adsorption sites, keeping in mind the average adsorption energy lying in the desirable range of −0.15 – −0.60 eV/H 2 . ,, In the case of 4H 2 molecules, adsorption energy per H 2 is −0.47 eV.…”