Abstract
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.
Highlights
In recent years, the literature has documented an increment of the water pollution caused by emerging compounds [1]
This study reports the modeling and analysis of the physicochemical parameters of the adsorption of pharmaceutical molecules on MIL-100-Fe and MIL-101-Fe metal organic frameworks (MOFs)
Results of MOF characterization and the analysis of adsorbate molecular structure were utilized to define a statistical-physics-based model to calculate the physicochemical parameters of the adsorption mechanism of pharmaceutical molecules [29–32]
Summary
The literature has documented an increment of the water pollution caused by emerging compounds [1]. Diclofenac (DFC), naproxen (NAP), and acetaminophen (APAP) are nonsteroidal anti-inflammatory drugs that stand out due to their worldwide prescription for human healthcare [6, 7]. DFC is a widely used pharmaceutical to minimize pain and inflammation caused by ankylosing spondylitis, rheumatoid arthritis, and osteoporosis [9]. This drug is commonly identified as a water pollutant in environmental samples [7]. APAP is an anti-inflammatory, antipyretic, and analgesic drug [10]. Overall, these pharmaceutical molecules can reach wastewater via the human excreta and by their inappropriate disposal after the drug expiration.
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