Metal decorated monolayer BC2N for hydrogen storage

Using first-principles density functional calculations, we show that metal decorated monolayer BC2N can serve as a high-capacity hydrogen storage medium with the gravimetric density of 7.69–10.0 wt.%. In particular, Li and Ca decorated BC2N are systematically investigated and found to be feasible for hydrogen storage without metal clustering owing to the Coulomb repulsion between the metal adatoms. Both the polarization mechanism and the orbital hybridizations contribute to the adsorption of H2 molecules and the average adsorption energies are 0.24 and 0.26 eV/H2, respectively.