Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride

Hexagonal boron nitride (h-BN) is considered a potential hydrogen storage material. We report the h-BN bilayer hydrogen storage capacity in the present work, using dispersion-corrected density functional theory (DFT-D3) calculations. The pressure effect was also investigated. We find that the optimum interlayer distance (ILD) is 7.00 A which the hydrogen gravimetric storage capacity could achieve 3.04 wt%. Considering the pressure effect, the bilayer h-BN can absorb up to 14 and 15 hydrogen molecules at 35 and 70 MPa, respectively, with an average absorption energy of −0.12 and −0.11 eV/H2. The corresponding H2 capacities are 5.98 wt% and 6.29 wt%, respectively. We believe that these findings provide insights to improve and design hydrogen storage material based on Hexagonal boron nitride.