Metal-doped graphene as adsorbents for glyphosate: a DFT and molecular dynamics approach

The adsorption of glyphosate on pristine and monodoped graphene was investigated using Density Functional Theory at the PBE-D3/def2-SVP level together with molecular dynamics simulations. Graphene sheets doped with Fe3+, Fe2+, Al3+, Cu2+, Zn2+, Mn2+, Ca2+ and Mg2+ were modeled by substituting a carbon atom in a finite graphene cluster, followed by full geometry optimization in the gas phase. Thermodynamic parameters, including adsorption energy, enthalpy, Gibbs free energy and equilibrium consta