Adsorptive removal of noxious atrazine using graphene oxide nanosheets: Insights to process optimization, equilibrium, kinetics, and density functional theory calculations

Atrazine is a toxic herbicide whose alarming rate of contamination in the drinking water and wastewater poses a severe threat to the environment and human health. Here in this study, the graphene oxide (GO) nanosheets were prepared using Hummers' method with minor modification and studied as a potential adsorbent for atrazine removal from simulated wastewater. The spectroscopy and microscopic analysis confirmed the successful formation of GO with a multilayer structure resembling the crumpled sheets with random stacking. The Response Surface Methodology (RSM) employing Box Behnken design (BBD) was successfully developed to predict the optimal conditions for maximal atrazine removal as adsorbent dosage 121.45 mg/L; initial feed concentration 27.03 mg/L; temperature 27.69 °C, pH 5.37, and time 180 min. The atrazine adsorption onto GO was found to be higher in acidic pH and lower temperature. Density functional theory (DFT) calculation of adsorbent-adsorbate complex in the implicit solvent medium suggests adsorption affinity energy of −24.4 kcal/mol for atrazine. A careful observation of the molecules configuration and binding energy showed that the π–π interactions and hydrogen bonds played a significant role in the adsorption phenomena. Langmuir isotherm suited well to the adsorption process with a maximum adsorption capacity of 138.19 mg/g, at 318 K. The fitness of kinetic models for atrazine adsorption onto GO nanosheets were in following order Ho