DFT‐Backed Study on the Synergistic Photodegradation of Ternary Drug‐Dye Pollutants via Cd‐Based MOF

Abstract The simultaneous removal and detection of mixed water pollutants‐particularly synthetic dyes and antibiotics‐remains a major challenge for environmental remediation technologies. Herein, a ligand‐engineered cadmium‐based metal‐organic framework (Cd‐MOF), synthesized from bis(2‐carboxyethyl) isocyanurate (H 2 Cei) and 1,4‐bis(1H‐imidazol‐1‐yl)methyl]benzene (Bimb) ligands, that exhibits dual functionality for visible‐light‐driven photocatalytic degradation and fluorescent sensing is reported. The Cd‐MOF demonstrates high crystallinity, mesoporosity (BET surface area: 598 m 2 g −1 ), and structural robustness. Under visible light, it achieves >96% degradation of Rhodamine B (RhB), Methylene Blue (MB), and ciprofloxacin (CPF) within 150 min, and maintains efficient performance in a ternary mixture, with selectivity toward RhB. Radical trapping and photophysical studies reveal a reactive oxygen species‐driven degradation mechanism, while DFT calculations confirm pollutant‐induced band gap modulation and enhanced charge transfer. Moreover, the Cd‐MOF selectively detects CPF via fluorescence quenching with a detection limit of 0.563 ppm, showing excellent sensitivity, reusability, and pH stability. This study presents a structurally tunable and multifunctional MOF platform for integrated pollutant degradation and real‐time antibiotic sensing, supported by combined experimental and theoretical validation.