Regioselectivity in hexagonal boron nitride co-doped graphene

Abstract

The active electron transfer (ET) sites on the graphene surface can be controlled by hexagonal boron nitride (h-BN) doping. We have used analytical Fukui functions based on density functional theory to locate the active ET sites on the h-BN doped graphene (h-BNG) surface. The h-BN doping can improve the active ET sites on the graphene surface and our results prove that on the h-BNG surface, B and N atoms act as oxidation and reduction centers, respectively. The improved ET regioselectivity on the h-BNG surface is correlated with the electronegativity of the dopants and B–N, C–C and C–B/N bond length variations. Therefore, hexagonal boron nitride doping is helpful to tailor the ET active sites on the graphene surface.