Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: A comparative experimental and DFT study

2018
Authors
Kovac, Tijana S.Dzunuzovic, Enis S.
Džunuzović, Jasna

Milicevic, Bojana
Sredojević, Dušan

Brothers, Edward N.
Nedeljković, Jovan M.

Article (Published version)
Metadata
Show full item recordAbstract
Surface modification of titanium dioxide nanoparticles (TiO2 NPs) with the biologically active molecule pyridoxine hydrochloride (vitamin B-6) was found to alter the optical properties. Microstructural characterization involving transmission electron microscopy (TEM) and X-ray diffraction (XRD) analysis revealed that the anatase TiO2 NPs had a narrow size distribution with an average diameter of 45 angstrom. The absorption onset of the surface-modified TiO2 samples was red-shifted by about 0.4 eV compared to the unmodified particles. The mode of binding between vitamin B-6 and the surface Ti atoms was investigated by Fourier transform infrared spectroscopy (FTIR). From the Benesi-Hildebrand plot, the stability constant of the surface complex was found to be of the order 10(2) M-1. The experimental findings were supported by detailed quantum chemical calculations based on the density functional theory (DFT). Agreement was found between the experimentally measured absorption spectra of t...he TiO2 NPs surface-modified with vitamin B-6 and the theoretically calculated electronic excitation spectra of the corresponding model system.
Keywords:
anatase / pyridoxine hydrochloride / charge transfer complex / optical properties / quantum chemical calculationsSource:
Journal of the Serbian Chemical Society, 2018, 83, 7-8, 899-909Publisher:
- Serbian Chemical Society
Projects:
- Synthesis and characterization of novel functional polymers and polymeric nanocomposites (RS-172062)
- Materials of Reduced Dimensions for Efficient Light Harvesting and Energy conversion (RS-45020)
DOI: 10.2298/JSC180131044K
ISSN: 0352-5139