Sustainable Remediation of Pharmaceuticals Using Crop-Residue-Derived Carbons: Bridging Multi-Component Adsorption and DFT Perspectives

for PCM on the AC-CN sample. Adsorption mechanisms, including multilayer isotherm profiles and the competition between pollutant and water molecules, were interpreted using quantum chemical calculations within the framework of Density Functional Theory (DFT). These calculations revealed that partial deprotonation and intense solvation of SMX molecules at natural pH reduce their adsorption capacity. In contrast, the PCM structure favors π-π interactions and the formation of strong hydrogen bonds with oxygen-containing groups on the carbon surface. These results demonstrate the high potential of using agro-industrial waste to create a new generation of selective adsorbents with tailored surface properties.