Akademik Veri Yönetim Sistemi
Polyhedron, cilt.297, 2026 (SCI-Expanded, Scopus)
In this study, Photocatalytic degradation of the pharmaceutical contaminant ketoprofen, was investigated using a ZnFe2O4 catalyst under sunlight and UV light irradiation. The ZnFe2O4 nanoparticles were prepared via a facile sol-gel auto-combustion approach and thoroughly characterized using A range of structural and textural characterization techniques, including X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), Brunauer–Emmett–Teller (BET) surface area analysis, X-ray photoelectron spectroscopy (XPS), and UV–visible spectroscopy. Additionally, the Mott−Schottky plot was employed to determine the flat band potential, confirming the n-type semiconducting behavior of ZnFe2O4. Cyclic voltammetry (CV) revealed a formal redox potential of 180 mV/SCE underscoring the superior oxidative capacity of ZnFe2O4 NPs for pollutant degradation. The photocatalytic degradation studies revealed that compared to UV light a significantly higher degradation yield of 74% was achieved with sunlight irradiation. Moreover, DFT calculations and molecular dynamics (MD) simulation were carried out to provide deeper insight into the experimental results. Frontier molecular orbitals (HOMO and LUMO) of ketoprofen, Molecular Electrostatic Potential Surface (MESP), and various quantum chemical parameters were analyzed. Molecular dynamics simulations were conducted in the presence of the semiconductor in aqueous medium, and parameters such as adsorption and interaction energies were calculated.