Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution

The indiscriminate use of pesticides has caused several damages to the environment, in particular the pollution of water reservoirs, so that this has motivated the development of techniques to minimize its consequences. One of the main surface water pollutants is glyphosate, which is a widely used herbicide for weed control. Therefore, in this work, computational simulations were used with density functional theory and molecular dynamics to theoretically verify if C 60 fullerene is capable of adsorbing glyphosate in aqueous media. As a result, we showed through the adsorption energies, molecular dynamics methods, and infrared absorption that C 60 can adsorb glyphosate molecules in at least three distinct configurations, either in vacuum or in water, which theoretically indicates it as a good candidate for removal of this herbicide from water by nanotechnology techniques.