Synthesis of Nb-Doped TiO 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 TiO-based materials offers a promising solution for their mineralization; however, the limited visible-light response of TiO and charge carrier recombination restricts its overall efficiency. In this study, Nb-doped TiO nanoparticles were synthesized via the sol-gel method, incorporating Nb, ions into the TiO lattice to modulate the structural and electronic properties of TiO 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-TiO exhibited significantly improved photocatalytic activity under visible light, achieving 86% CIP degradation with a reaction rate 16 times higher than that of undoped TiO. 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.