Adsorption of pesticides using graphene oxide through computational and experimental approach

Abstract

Pesticides are classified as rodenticides, insecticides, fungicides, and herbicides since they have the potential to kill a variety of pests, such as rodents, insects, fungus, weeds, etc. Due to their specific usage in the agricultural sector to ensure crop output and productivity, pesticide contamination is now one of the most serious threats to general public health across the world. Therefore, the authors thought of finding approaches to remove the pesticides (metribuzin and fipronil) through adsorption with the experimental techniques {scanning electron microscopic (SEM) technique, UV–Visible spectroscopy, powder x-ray diffraction (XRD)} and computational calculations using Gaussian (DFT calculations) and molecular dynamics (MD) simulations. It can be easily understood about the feasibility of the formation of the conjugates (GO-MET and GO-FIP) through adsorption. Therefore, GO could be used as promisng candidate for the removal of metribuzin (MET) and fipronil (FIP).