Lewis acid-base surface interaction of some boron compounds with N-doped graphene; first principles study

Abstract We studied density functional theory (DFT) calculations in terms of energetic and electronic properties toward adsorption of some boron compounds (B(OCH 3 ) 3 , BF 3 and BC1 3 ) on the surface of pristine as well as N-doped graphene using WB97XD/6-31 + G(d,p) level of theory. The net charge transfer of mentioned molecules on the surface of pristine and N-doped graphene was calculated with above-mentioned basis set using natural bond orbital and Mulliken charge analysis during complex formation. The computed dipole moment shows when above-mentioned molecules approach to the surface of N-doped graphene, the amount of the dielectric (μD) will change depending on the kind of molecule. Our calculations reveal that N-doped graphene system has much higher adsorption energy, higher net charge transfer value than pristine graphene due to Lewis acid-base interaction. Comparing B(OCH 3 ) 3 as an organic boron derivative with boron trihalides (BF 3 and BCl 3 ), the Lewis acidity increases in the order of BF 3 3 3 ) 3 with adsorption energies (E ads ) of −8.7, −18.3 and −26.5 kJ/mol (BSSE) respectively, while low adsorption energies were calculated on pristine graphene for mentioned molecules.