▎ 摘　　要

In our attempt to find the best hydrogen storage, we thought of improving carbon-based materials, including creating a new compact material with graphene films. Compared to graphene, BC7 improved the electronics, transport and storage properties of graphene. It increased the binding energy of graphene to a value of 0.2081 eV, with the most stable distance of 3.40 angstrom. The diffusion energy of the H2 molecule on the substrate is about 2.25 meV. Our 2D material is capable of adsorbing 11 H2 molecules with a gravimetric capacity (GC) up to 10.40 wt%. The adsorption/release temperature is about 177.00 K. These results prove that our material can be suitable for reversible hydrogen storage.