Enhanced H(2) Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field

[Image: see text] Lightweight two-dimensional materials are being studied for hydrogen storage applications due to their large surface area. The characteristics of hydrogen adsorption on the h-BN bilayer under the applied electric field were investigated. The overall storage capacity of the bilayer is 6.7 wt % from our theoretical calculation with E(ads) of 0.223 eV/H(2). The desorption temperature to remove the adsorbed H(2) molecules from the surface of the h-BN bilayer system in the absence of an external electric field is found to be ∼176 K. With the introduction of an external electric field, the E(ads) lies in the range of 0.223–0.846 eV/H(2) and the desorption temperature is from 176 to 668 K. Our results show that the external electric field enhances the average adsorption energy as well as the desorption temperature and thus makes the h-BN bilayer a promising candidate for hydrogen storage.