Synthesis of Nb-Doped TiO2 Nanoparticles for Photocatalytic Degradation of Ciprofloxacin: A Combined Experimental and DFT Approach

The persistence of pharmaceutical pollutants such as ciprofloxacin (CIP) in aquatic environments represents a critical environmental threat due to their potential to induce antimicrobial resistance. Photocatalysis using TiO2-based materials offers a promising solution for their mineralization; however, the limited visible-light response of TiO2 and charge carrier recombination restricts its overall efficiency. In this study, Nb-doped TiO2 nanoparticles were synthesized via the sol-gel method, incorporating Nb5+, ions into the TiO2 lattice to modulate the structural and electronic properties of TiO2 to enhance its photocatalytic performance for CIP degradation under UV and visible irradiation. Comprehensive structural, morphological, and optical analyses revealed that Nb incorporation stabilizes the anatase phase, reduces particle size (from 21.42 nm to 10.29 nm), and induces a slight band gap widening (from 2.85 to 2.87 eV) due to the Burstein-Moss effect. Despite this blue shift, Nb-TiO2 exhibited significantly improved photocatalytic activity under visible light, achieving 86% CIP degradation with a reaction rate 16 times higher than that of undoped TiO2. This enhancement was attributed to improved charge separation and higher hydroxyl radical (•OH) generation, driven by excess conduction band electrons introduced by Nb doping. Density Functional Theory (DFT) calculations further elucidated the electronic structure modifications responsible for this behavior, offering molecular-level insights into Nb dopant-induced property tuning. These findings demonstrate how targeted doping strategies can engineer multifunctional nanomaterials with superior photocatalytic efficiencies, especially under visible light, highlighting the synergy between experimental design and theoretical modeling for environmental applications.