A COMPUTATIONAL DENSITY FUNCTIONAL THEORY INVESTIGATION OF THE INTERACTION OF BORON NITRIDE NANOSHEETS WITH MULTIPLE MOLECULAR HYDROGENS
In this study, the adsorption of molecular hydrogens (H2) on boron nitride (BN) frameworks was investigated using the density functional theory (DFT) technique. The results of optimized geometric structures revealed that molecular hydrogens were favourably adsorbed on top of nitrogen atoms in the BN...