The study investigates the adsorption capacity of the herbicide breakdown product aminomethylphosphonic acid (AMPA) on pristine and transition metal-doped graphene using density functional theory calculations. The results show pristine graphene exhibits favorable adsorption energies with AMPA, while doping with transition metals like Co, Fe, and Ni significantly enhances the adsorption capacity. The interactions are predominantly physisorption, and doping does not significantly alter graphene electronic structure. DFT-QTAIM and TB-MD simulations demonstrate efficient AMPA adsorption on doped graphene surfaces, highlighting their potential as effective adsorbents for removing persistent organic pollutants from water.