Insights into glyphosate removal efficiency using a new 2D nanomaterial

Glyphosate (GLY) is a nonselective herbicide that has been widely used in agriculture for weed control. However, there are potential genetic, development and reproduction risks to humans and animals associated with exposure to GLY. Therefore, the removal of this type of environmental pollutants has become a significant challenge. Some of the two-dimensional nanomaterials, due to the characteristics of hydrophilic nature, abundant highly active surficial sites and, large specific surface area are showed high removal efficiency for a wide range of pollutants. The present study focused on the adsorption behavior of GLY on silicene nanosheets (SNS). In order to provide more detailed information about the adsorption mechanism of contaminants on the adsorbent's surface, molecular dynamics (MD) and well-tempered metadynamics simulations are performed. The MD results are demonstrated that the contribution of the L-J term in pollutant/adsorbent interactions is more than coulombic energy. Furthermore, the simulation results demonstrated the lowest total energy value for system-A (with the lowest pollutant concentration), while system-D (contains the highest concentration of GLY) had the most total energy (E(tot): −78.96 vs. −448.51 kJ mol(−1)). The well-tempered metadynamics simulation is accomplished to find the free energy surface of the investigated systems. The free energy calculation for the SNS/GLY system indicates a stable point in which the distance of GLY from the SNS surface is 1.165 nm.