Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study

Abstract The effect of the substitutional and vacancy type defects on the H 2 adsorption energy over a monolayer hexagonal boron nitride (h-BN) substrate has been studied by using the van der Waals density functional theory calculations. Carbon doping at the boron site or formation of boron vacancy can be an effective way to increase the adsorption energy value of a pristine h-BN substrate. The repulsive lateral interaction present in between the two H 2 molecules plays a vital role in case of multiple H 2 molecule adsorption over the substrate. Also, the carbon cluster formation during doping can have a favorable effect in the overall storage capacity of the h-BN substrate.