A first-principles study of hydrogen storage on pristine and Li-decorated superatomic B ₁₂ N ₂ monolayers

The stability of the two-dimensional superatomic B 12 N 2 monolayer stems from the B 12 unit with 1S 2 1P 6 1D 10 1F 8 superatomic configurations. Moreover, the hydrogen storage density reaches up to 8.60 wt% for a Li-decorated B 12 N 2 monolayer.