Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study.

As one of the most hazardous substances in the world, dioxins have received continuous interest in chemistry, materials, and environmental sciences. The rapid detection and capture of carcinogenic 2,3,7,8-tetrochlorodibenzo-p-dioxin (TCDD) are particularly challenging in the fields of materials and environmental sciences. In this study, density functional theory (DFT) method was applied to systematically investigate the interactions between TCDD and different types of graphene samples. The results reveal that the initial configuration of TCDD affects the interactions to a certain extent. As TCDD molecule is parallel to the graphene sheets, the interactions are the largest for all three types of graphene samples (intrinsic, defected and doped). In addition, the "TCDD" capture ability of graphene can be greatly improved by Ti doping. Our study facilitates the rational design of efficient sensors for a variety of applications in environmental science and engineering.