Insights into the adsorption mechanism of chlorpyrifos on activated carbon derived from prickly pear seeds waste: An experimental and DFT modeling study.

The removal of chlorpyrifos (CPF) from water was achieved using activated carbon (AC) derived from prickly pear seeds (PPS) wastes, developed through chemical activation with phosphoric acid. Several physico-chemical characterization methods were employed. The determination of surface functions using the Boehm assay indicated that the processed AC predominantly possesses acidic functions. The results obtained from the Boehm assay were corroborated by the pH value of the point of zero charge (pH), which was equal to 2.5. Specific area calculation by the BET (Brunauer Emmett Teller) method revealed a large specific area (S) of 1077.66 m g⁻. Adsorption experiments of CPF on AC demonstrated that the pseudo-second order (PSO) model and the Freundlich model were the most suitable for kinetic and isothermal modeling, respectively. The maximum CPF adsorption capacity of the PPS AC was found to be approximately 35 mg g⁻. A theoretical study employing the density functional theory (DFT) was conducted using the B3LYP/6-311G (d, p) method. The most reliable adsorption energy (E) and Gibbs free energy (ΔG) values between CPF and the functional groups on the AC surface were calculated. Results indicated a strong interaction between the lactone group of AC and CPF (ΔG = -7.15 kcal mol⁻, ΔE = -21.55 kcal mol⁻) and the hydroxyl group (ΔG = -6.61 kcal mol⁻, ΔE = -20.66 kcal mol⁻). This study demonstrates that activated carbon possesses significant adsorption power, making it highly effective for depolluting water contaminated by pesticides. The application of the theoretical DFT method enhances the understanding of the adsorption phenomenon of CPF on AC.