Exploring the Capabilities of Nanosized Graphene Oxide as a Pesticide Nanosorbent: Simulation Studies

The pesticide contamination in the environment has become a global concern. So far, pesticide adsorption from waste solution is one of the most economic strategies for pesticide removal. Carbon-based nanomaterials were reported to be potential pesticide sorbents. To date, nanosized graphene oxide (GO) has been discovered. Its nanosize, which is comparable to pesticide sizes, is attractive enough to explore its performance to be the pesticide sorbent. Thus, herein, the adsorption mechanisms of a single pesticide on GO were studied by comparing 6-pesticide systems. Three types of common pesticides (cyfluthrin (CFT) (pyrethroid), ivermectin (IVM) (avermectin), and diazinon (DZ) (organophosphate)) were used as pesticide models. All pesticides rapidly adhere to GO at the graphene-like region. The π-π and π-alkyl interactions contribute most to pesticide adhesion. The adsorption of CFT and DZ is led by the π-π stacking, whereas bulky IVM uses the π-alkyl forces. Having more pesticides results in self-clustering. Pesticides pile up and avoid lying on the oxygenated area. IVM is the most favorable for GO and shows tight self-packing via dispersion force and hydrogen bonding. Overall, this work displays the encouraging ability of nanosized GO to effectively absorb all pesticides which will benefit future applications in pest control.