Polyvinyl Alcohol (PVA) as a Potential Adsorbent for Pesticide Elimination: A DFT‐Based Investigation of Chlorpyrifos, Cypermethrin, and Profenofos

The extensive application of agrochemicals has led to significant contamination of drinking water sources, emerging as a critical issue for our planet. Among the frequently noted synthetic organic pesticide‐based agrochemicals, chlorpyrifos (CPF), cypermethrin (CYP), and profenofos (PFF) are recognized for their high toxicity, persistence, and potential for bioaccumulation. This study investigates the chemical reactivity of synthetic organic pesticides and explores the potential application of polyvinyl alcohol (PVA) in reducing pesticide impact. Various computational methods have been employed to thoroughly assess the electronic characteristics of pesticides and PVA. Utilizing density functional theory (DFT), we explored the distributions of frontier molecular orbitals (FMOs), mapped molecular electrostatic potentials (MESP), assessed global reactivity descriptors, and analyzed noncovalent interactions (NCIs). The evaluation of PVA’s adsorption performance involved calculating the adsorption energies and predicting the potential mechanisms of the interactions. The DFT calculation of pesticides–PVA complexes indicates a notable adsorption affinity of CYP, with an adsorption energy measured at −26.94 Kcal/mol. Our simulated calculations demonstrated that PVA is an effective sorbent for removing pesticides from wastewater.