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(OCH3)3, BF3 and BC13) 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(OCH3)3 as an organic boron derivative with boron trihalides (BF3 and BCl3), the Lewis acidity increases in the order of BF3 < BC13< B(OCH3)3 with adsorption energies (Eads) of −8.7, −18.3 and −26.5 kJ/mol (BSSE) respectively, while low adsorption energies were calculated on pristine graphene for mentioned molecules.