Adsorption behaviour of graphene, boron nitride and boron carbon nitride nanosheets towards pharmaceutical and personal care products

Abstract

Due to their toxic effects and the occurrence of triclosan and triclocarban (pharmaceutical and personal care products) in the water sources, there is an unmet need to remove them through a suitable method. In this study, the first principle density functional theory calculations were used to study and compare the adsorptive removal of triclosan and triclocarban using graphene, boron nitride, and boron carbon nitride nanosheets. The electrostatic potential maps, electron density distributions, density of states plots and molecular orbital distributions were obtained from the optimized structures. The electrostatic potential maps revealed that charge accretion takes place during the adsorption. The Van der Waals surfaces revealed that the graphene, boron nitride, and boron carbon nitride nanosheets exhibited several sites through which they can interact with triclosan and triclocarban. The thermodynamic feasibility of the process was evaluated by calculating the adsorption energy and the recovery time. The adsorption of triclosan and triclocarban molecules on the graphene nanosheet was exothermic, with an energy value of −28.5 kJ/mol and −18.9 kJ/mol, respectively. The non-covalent interaction isosurfaces and reduced density scatter plots were obtained to examine the weak interactions. The feasibility of adsorption followed the order graphene > boron carbon nitride > boron nitride.