Insights of Photocatalytic Properties of Fe/TiO₂ Bio-Based Particles: Experimental and Modeling Design Toward Methyl...

This study investigates the electronic and photocatalytic properties of greenly fabricated rutile-phase titanium dioxide (bTiO₂) modified with iron vanadate (Fe/bTiO₂/VO₄) and vanadium-substituted goethite (Fe/bTiO₂/VOOH) by detailed experimental assay and density functional theory (DFT) calculations. Our analysis of the density of states (DOS), band structure, and work function reveals that both dopant systems significantly modify the electronic structure of pure rutile bTiO₂. The dye methyl orange (MO) was used as the model pollutant. During photodegradation tests, parameters such as the reaction time, solid-to-liquid ratio, initial concentrations of the photocatalyst and dye, as well as distance of the lamp from the reactor and pH were varied. Degradation kinetics follows the equation of the pseudo-first order law for both photocatalysts (k_VO4 = 0.058 min^-1 and k_VOOH = 0.065 min^-1), while degradation efficiencies of 92% and 99% were observed after 120 min at pH 3, respectively. Specifically, the DOS analysis highlights the contribution of Fe 3d and V 3d orbitals, which create new electronic states within the bandgap, facilitating charge transfer. These insights provide a strong foundation for the rational design of novel, highly efficient Fe/bTiO₂-based photocatalysts for the degradation of organic pollutants in water.