Role of carbon substitutional and vacancy in tailoring the H2 adsorption energy over a hexagonal boron nitride monolayer: an ab initio study
Sulagna Ghosh,
Palash Nath,
Sudipta Moshat
et al.
Abstract:The effect of the substitutional and vacancy type defects on the H2 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 H2 molecules plays a vital role in case of multiple H2 molecule adsorp… Show more
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