This article investigates the removal of the herbicide atrazine from water using doped graphene quantum dots. Density functional theory (DFT) simulations show that graphene doped with boron, nitrogen, or sulfur enhances adsorption efficiency, with sulfur showing the strongest adsorption. Doping modifies the electronic properties of graphene without structural damage, resulting in increased dipole moments and adsorption energies. The study highlights doped graphene’s potential in water purification, demonstrating shifts in UV-vis spectra and effective charge interactions, positioning it as a promising material for atrazine removal from contaminated water.
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