Quantum Chemical Studies on the Adsorption of Hexachlorobenzene, Decachlorobiphenyl, Benzene, and Biphenyl by BN-Doped Graphene and C-Doped Hexagonal Boron Nitride Modified with β-Cyclodextrin

Abstract

In this study, the adsorption of aromatic organic pollutants such as hexachlorobenzene, decachlorobiphenyl, benzene, and biphenyl by 2D nanomaterials was investigated using quantum chemical methods. The calculation results include reaction enthalpies, non-covalent intermolecular and intramolecular interactions, optimized structures, hydrogen bonds, and molecular electrostatic potentials. Fukui’s FMO electrophile sensitivity is used to predict the most reactive positions on the chemical species for both nucleophilic and electrophilic roles. The results of hard–soft acid-base reactivity descriptors show that the electronic structures of BN-doped graphene and C-doped hexagonal boron nitride depend on the degree of doping and the modification of β-cyclodextrin. C doping helps to significantly improve the conductivity of h-BN, and β-cyclodextrin enhances the binding stability of aromatic organic pollutants. Hydrogen bonding between β-cyclodextrin and chlorine-substituted compounds can enhance non-covalent interactions. In particular, the high adsorption capacity and electron transfer capacity of decachlorobiphenyl laid the foundation for the development of new sensors.