Adsorption of Aminomethylphosphonic Acid on Pristine Graphene and Graphene Doped with Transition Metals: A Theoretical Study

Aminomethylphosphonic acid (AMPA), a glyphosate breakdown product, exhibits environmental persistence, raising concerns. This study investigates AMPA adsorption on pristine and transition metal-doped graphene using quantum theory of atoms in molecules calculations. Results revealed favorable adsorption energies for pristine graphene, significantly enhanced by doping, with Co-doped graphene exhibiting the highest adsorption energy. Interactions were predominantly physisorption, and doping did not significantly alter graphene’s electronic structure. Tight-binding dynamics simulations demonstrated efficient AMPA adsorption on doped graphene, with Co exhibiting the strongest binding affinity. These findings highlight the potential of transition metal-doped graphene as an effective adsorbent for removing AMPA from water sources.