Enhanced solar light-driven photocatalysis of norfloxacin using Fe-doped TiO₂: RSM optimization, DFT simulations, and...

This study investigates the photocatalytic degradation of norfloxacin (NFX) utilizing Fe-doped TiO₂ nanocomposite under natural sunlight. TiO₂-based photocatalysts were synthesized using chemical precipitation varying Fe-dopant concentration and characterized in detail. Theoretical modelling, centred on density functional theory (DFT), elucidated that Fe ions within the TiO₂ lattice are effectively confined, thereby narrowing the wide band gap of TiO₂. The findings strongly support that Fe³⁺ ions augmented the photocatalytic activity of TiO₂ by facilitating an intermediate interfacial route for electron and hole transfer, particularly up to an optimal dopant concentration of 1.5 M%. Subsequently, a three-level Box-Behnken design (BBD) was developed to determine the initial pH, optimal catalyst concentration, and drug dosage. High-performance liquid chromatography-mass spectrometry (HPLC-MS) was employed to identify reaction intermediates, thereby establishing a potential degradation pathway. Notably, sustained recyclability was achieved, with 82% degradation efficiency maintained over five cycles. Additionally, the toxicity of degradation intermediates was evaluated through bacterial and phytotoxicity tests, affirming the environmental safety of treated water. In vitro toxicity of the nanomaterial was also examined, emphasizing its environmental implications. Scavenger experiments revealed that hole and hydroxyl radicals were the primary active species in Fe-TiO₂-based photocatalysis. Furthermore, the antibacterial potential of the synthesized catalyst was assessed using Escherichia coli and Staphylococcus aureus to observe their respective antibacterial responses.