Modelo de grafeno funcionalizado e suas interações com os agrotóxicos sulfoxaflor e clorpirifós

Abstract

With the increasing demand for food production, many farmers use pesticides to control pests, but incorrect handling and overdoses can lead to contamination beyond the permitted limit in food, soil, and water. Therefore, there is a need for the development of compounds capable of treating contaminated water and soil. Adsorption is a widely used process for this type of treatment, and graphene oxide (OG) stands out as nanotechnology for application as an adsorbent due to its external surface area and the presence of oxygenated groups that allow interactions with various compounds. The morphological structure of graphene oxide is quite varied due to its dependence on its form of synthesis the theoretical study of this molecular system becomes challenging. The objective of this work is the determination of theoretical structures of OG that are compatible with real structures for application in the study of adsorption of the pesticides sulfoxaflor and chlorpyrifos on graphene oxide. Experimental data of the adsorption of indigo carmine and methylene blue dyes on OG were used to validate the theoretical graphene oxide structures built. The OG sheets were constructed using GO-MODEL software that randomly adds the oxygenated epoxide and hydroxyl groups to the OG structure. The GFN-xTB semi-empirical theoretical method was used to study the adsorptions, all systems were optimized in implicit solvent. Theoretical simulations of the adsorption of the dyes onto OG were performed. The constructed OG structures that obtained theoretical results compatible with the experimental adsorption data for the dyes were applied to the theoretical study of pesticide adsorption on graphene oxide.