Insight into the molecular mechanism of organic pollutants’ adsorption on magnetic ZIF-8 synthesized via a transformational route

This study presents the synthesis of Fe 3 O 4 @Zeolite Imidazolate Framework-8 (Fe 3 O 4 @ZIF-8), a novel magnetic core–shell adsorbent engineered for enhance adsorption of organic pollutants. The process begins with the formation of spherical magnetite aggregates (i.e., Fe 3 O 4 ) via a solvothermal method, using polyacrylic acid for stabilization and capping. A ZIF-8 shell is then grown through a sol gel process followed by reaction with 2-methylimidazole, resulting in a crystalline shell approximately 60 nm thick. Characterization techniques, including energy dispersive X-ray analysis and X-ray diffraction, confirm the successful preparation of Fe 3 O 4 @ZIF-8. The adsorption capabilities were evaluated using methylene blue (MB) and diclofenac sodium (DCF) as model pollutants. Fe 3 O 4 @ZIF-8 demonstrated rapid removal efficiencies, with 98 % removal of MB (6.01 × 10 -4 mg·g −1 ·min −1 ) and DCF (4.43 × 10 -4 g·mg −1 .min −1 ) within 15 and 30 min, respectively, significantly outperforming conventional activated carbon. Thermodynamic studies indicate that the adsorption processes are spontaneous; enthalpic changes drive MB adsorption, while DCF is influenced by entropic factors. Molecular modeling reveals preferential adsorption behaviors on different ZIF-8 facets, with stronger interactions for MB due to π-π stacking and hydrogen bonding. These findings underscore the potential of Fe 3 O 4 @ZIF-8 as an effective adsorbent for water purification, highlighting its substantial adsorption capacity (73.2 mg·g −1 for MB and 53.8 mg·g −1 for DCF), stability, and reusability.