The adsorption of naproxen (NAP), diclofenac (DFC), and acetaminophen (APAP) molecules from aqueous solutions using MIL-100-Fe and MIL-101-Fe metal organic frameworks (MOFs) has been analyzed and modeled. Adsorption isotherms of these pharmaceuticals were experimentally quantified at 30 and 40°C and pH 7. Textural parameters and surface chemistry of these MOFs were analyzed, and results were utilized to explain the pharmaceutical adsorption mechanism. Density Functional Theory (DFT) calculations were performed to understand the reactivity of pharmaceutical molecules, and a statistical physics model was employed to calculate the main physicochemical parameters related to the adsorption mechanism. Results showed that the adsorption of these pharmaceuticals on MOFs was multimolecular and exothermic. Both MOFs displayed the highest adsorption capacities, up to 2.19 and 1.71 mmol/g, for NAP and DFC molecules, respectively. MIL-101-Fe showed better pharmaceutical adsorption properties than MIL-100-Fe due to its highest content of Fe-O clusters and mesopore volume. Adsorption mechanism of these organic molecules could involve hydrogen bond, van der Waals forces, and electrostatic interactions with MOF surfaces. In particular, MIL-101-Fe MOF is a promising material to prepare composites with competitive adsorption capacities for facing the water pollution caused by pharmaceutical compounds.

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