Insights into glyphosate removal efficiency using a new 2D nanomaterial

Area of Science:

• Environmental Science
• Materials Science
• Computational Chemistry

Background:

• Glyphosate (GLY) is a widely used herbicide with potential health risks.
• Effective removal of GLY from the environment is a significant challenge.
• Two-dimensional nanomaterials show promise for pollutant removal due to their surface properties.

Purpose of the Study:

• To investigate the adsorption behavior of glyphosate on silicene nanosheets (SNS).
• To elucidate the adsorption mechanism of GLY on SNS using computational simulations.
• To assess the stability and efficiency of SNS as a glyphosate adsorbent.

Main Methods:

• Molecular dynamics (MD) simulations were employed to study GLY adsorption on SNS.
• Well-tempered metadynamics simulations were used to determine the free energy surface.
• Analysis of interaction energies (L-J term vs. coulombic energy) and total system energy.

Main Results:

• The L-J term significantly contributes to GLY/SNS interactions, outweighing coulombic energy.
• Lower GLY concentration (System-A) resulted in lower total energy (-78.96 kJ mol⁻¹).
• Higher GLY concentration (System-D) showed higher total energy (-448.51 kJ mol⁻¹), indicating stable adsorption.

Conclusions:

• Silicene nanosheets demonstrate effective adsorption of glyphosate.
• The adsorption process is governed by van der Waals forces (L-J term).
• A stable adsorption configuration was identified at a distance of 1.165 nm from the SNS surface.