Adsorption behavior of diatomic gases with defected hexagonal boron nitride nanosheet: A DFT study

In this study we have carried out the interaction of homo and hetero diatomic (H-2, Cl-2, N-2, O-2, CO, NO) gases with pristine, B-vacancy (B-V) and N-vacancy (N-V) defected hexagonal boron nitride nano-sheet (h-BNNS). We have shown that, the interaction of the gases with pristine h-BNNS were weaker and resulted physi-sorption of gases. We have shown here that the interaction of the gases with B-V and N-V were stronger and it resulted either spontaneous dissociation of the gas molecules or chemi-sorption and or physi-sorption of the molecules. The adsorption energy, optimized geometry, electronic structure, density of states, charge transfer for the interaction and the charge density contour of the complex systems were studied in this report. This study will be useful for oxidative-reduction type of chemical reactions, detection of toxic gases but also removing the toxic gases from the contaminated areas.