The adsorption of H₂ on Ca decorated BC₂N doped by B or C was studied theoretically. by the first-principles method.

The spin-polarized local density approximation (LDA) with CA-PZ functional was used.

Several adsorption sites of H₂ on Ca–BC₂N models were systematically explored.

The practical usable capacities are 8.36 and 8.38 wt% for the H₁₁ configurations.

Ca decorated BC₂NB_C and BC₂NC_N can work as high-capacity H₂ storage materials.