Physisorption Behaviors of Organochlorine Pesticides on the InP(3) Monolayer from Theoretical Insight

[Image: see text] Dichlorodiphenyltrichloroethane (DDT), hexachlorocyclohexane (BHC), aldrin, and chlordimeform are ubiquitous organochlorine pesticide (OCP) residues in the environment, which pose a great threat to human health and ecosystems due to their high toxicity and easy accumulation. Based on the density functional theory (DFT) calculations, a two-dimensional InP(3) monolayer was selected as a sensing material to study the sensitivity detection and adsorption behaviors toward BHC, aldrin, chlordimeform, and DDT. The calculation results show that four pesticide molecules are adsorbed on the InP(3) surface by physical interaction. The identified response values (69.1, −43.1%) for DDT and chlordimeform reveal the potential of the InP(3) monolayer as a sensing material for the detection of these two pesticides, accompanied by the achievement of cyclic utilization by heating to 498 K. The most satisfactory result is the adsorption of BHC, owing to the admirable sensing response (62.7%) and short recovery time (1.8 s) at room temperature, which makes InP(3) a promising pesticide sensor for BHC. However, the InP(3) surface is unsuitable for aldrin sensing due to poor response (−1.9%). Our work gives theoretical insight into the good sensitivity and recycling of the InP(3) monolayer as a new pesticide sensor to detect DDT, BHC, and chlordimeform, which further broadens the application prospect of the InP(3) nanosheet into the sensitive detection of organochlorine pesticides in the ecological environment.