Pristine B3CN4 monolayer for hydrogen storage: A first-principles approach

Abstract This work reports hydrogen storage properties of pristine B3CN4 monolayer using first-principles calculations. We predict that the pristine B3CN4 monolayer can be a promising candidate for H2 storage purpose which can adsorb up to six H2 molecules with a hydrogen storage capacity of 10.7 wt%. The hydrogen adsorption energies fall within a range of 0.214-0.474 eV, which is an ideal range for the hydrogen storage. Hydrogen desorption can occur at 275 K and P =1 atm from B3CN4(6H2) system. The interaction between H2 molecules and B3CN4 nanosheet is strong enough to show significant changes in the TDOS of B3CN4 nanosheet before and after hydrogen storage. With an increase in the number of adsorbed H2 molecules on B3CN4 nanosheet, there is an increase in hybridization between the two.