Ab initio study of pesticides interacting with graphene layer

Abstract

Pesticides are extensively employed worldwide, particularly in less developed countries. These substances, designed to eradicate insects in plantations, permeate the soil, groundwater, and rainwater. As these waters traverse plantations, pesticides are carried into rivers, resulting in contamination of aquatic ecosystems. Consequently, there is a pressing need to detect and eliminate these toxic compounds from the environment. In this study, we employ first principles calculations, utilizing the density functional theory within the Siesta computer program, to analyze the nano-interactions between commonly-used pesticides acephate and glyphosate with graphene. The main theoretical findings indicate that both acephate and glyphosate exhibit a physical interaction with graphene, as evidenced by the assessments of binding energy across all the configurations analyzed. Consequently, we propose that graphene shows potential as an effective filter for eliminating acephate and glyphosate pesticides from aquatic environments, given the observed physical interactions. This research could significantly contributes to the emergent field of computational nanoecotoxicology, anticipating potential toxic effects on human health and promoting efficient bioremediation strategies based on graphene nanomaterials properties.