Visible light absorption of surface-modified TiO2 nanoparticles with vitamin B6: A comparative experimental and DFT study

Tijana Kovač, Enis Džunuzović, Jasna Džunuzović, Bojana Milićević, Dušan Sredojević, Edward N Brothers, Jovan Nedeljković

Abstract


Surface modification of titanium-dioxide nanoparticles (TiO2 NPs) with biologically active molecule pyridoxine hydrochloride (vitamin B6) was found to alter optical properties. Microstructural characterization involving transmission electron microscopy (TEM) and X-ray diffraction (XRD) analysis revealed that anatase TiO2 NPs have narrow size distribution with average diameter of 45 Å. Absorption onset of surface-modified TiO2 samples is red shifted by about 0.4 eV compared to unmodified ones. The mode of binding between vitamin B6 and surface Ti atoms was investigated by Fourier transform infrared spectroscopy (FTIR). From the Benesi-Hildebrand plot, the stability constant of surface complex was found to be of the order 102 M-1. The experimental findings were supported by detailed quantum chemical calculations based on density functional theory (DFT). The agreement between experimentally measured absorption spectra of surface-modified TiO2 NPs with vitamin B6 and theoretically calculated electronic excitation spectra of corresponding model system was found

Keywords


anatase; pyridoxine hydrochloride; charge transfer complex; optical properties; quantum chemical calculations

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DOI: https://doi.org/10.2298/JSC180131044K

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