This work investigates the stability and electron transport kinetics of lindane, a persistent organic contaminant, as it adsorbs onto graphene. The most stable configuration comprises strong interactions between the chlorine atoms of lindane and the \(\Pi \) -electron-rich surface of graphene, as seen by a dominant Boltzmann population (X \(_{i}\) =0.8157 at 298.15 K). By looking at overall reactivity measures like electronegativity, hardness, and electrophilicity, along with specific measures like the Fukui function, this study seeks to understand the interactions at the molecular level that influence how sensors work. dipole moment ( \(\mu \) =2.02 D). Fukui function analysis shows that these interactions lead to a significant redistribution of charge, with chlorine atoms acting as the main redox-active sites. The results highlight graphene’s capacity to stabilise adsorbed molecules and promote electron transport, increasing its potential for use in environmental remediation and pollution sensing. Important information about the design of graphene-based sensors for the efficient detection of persistent organic pollutants is provided by the study.
