First principles study of BC7 monolayer compared to graphene as an ultra-high-capacity sheet for hydrogen storage applications

Abstract

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, BC 7 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 Å. The diffusion energy of the H 2 molecule on the substrate is about 2.25 meV. Our 2D material is capable of adsorbing 11 H 2 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. • The adsorption energy around −0.2081 eV • The gravimetric capacity up to 10.40 wt% • The desorption temperature up to 177.00 K • The diffusion barriers ΔE barr about 2.25 meV