Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study
Аутори
Kovač, Tijana S.Džunuzović, Enis S.
Džunuzović, Jasna V.
Milićević, Bojana R.
Sredojević, Dušan
Brothers, Edward N.
Nedeljković, Jovan
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
anatase / charge transfer complex / optical properties / pyridoxine hydrochloride / quantum chemical calculationsИзвор:
Journal of the Serbian Chemical Society, 2018, 83, 7-8, 899-909Финансирање / пројекти:
- Синтеза и карактеризација нових функционалних полимера и полимерних нанокомпозита (RS-172062)
- Материјали редуковане димензионалности за ефикасну апсорпцију светлости и конверзију енергије (RS-45020)
DOI: 10.2298/JSC180131044K
ISSN: 0352-5139
WoS: 000441529600009
Scopus: 2-s2.0-85067088915
URI
http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51391800044Khttps://vinar.vin.bg.ac.rs/handle/123456789/7934
Колекције
Институција/група
VinčaTY - JOUR AU - Kovač, Tijana S. AU - Džunuzović, Enis S. AU - Džunuzović, Jasna V. AU - Milićević, Bojana R. AU - Sredojević, Dušan AU - Brothers, Edward N. AU - Nedeljković, Jovan PY - 2018 UR - http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51391800044K UR - https://vinar.vin.bg.ac.rs/handle/123456789/7934 AB - 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 the TiO2 NPs surface-modified with vitamin B-6 and the theoretically calculated electronic excitation spectra of the corresponding model system. T2 - Journal of the Serbian Chemical Society T1 - Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study VL - 83 IS - 7-8 SP - 899 EP - 909 DO - 10.2298/JSC180131044K ER -
@article{ author = "Kovač, Tijana S. and Džunuzović, Enis S. and Džunuzović, Jasna V. and Milićević, Bojana R. and Sredojević, Dušan and Brothers, Edward N. and Nedeljković, Jovan", year = "2018", abstract = "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 the TiO2 NPs surface-modified with vitamin B-6 and the theoretically calculated electronic excitation spectra of the corresponding model system.", journal = "Journal of the Serbian Chemical Society", title = "Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study", volume = "83", number = "7-8", pages = "899-909", doi = "10.2298/JSC180131044K" }
Kovač, T. S., Džunuzović, E. S., Džunuzović, J. V., Milićević, B. R., Sredojević, D., Brothers, E. N.,& Nedeljković, J.. (2018). Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study. in Journal of the Serbian Chemical Society, 83(7-8), 899-909. https://doi.org/10.2298/JSC180131044K
Kovač TS, Džunuzović ES, Džunuzović JV, Milićević BR, Sredojević D, Brothers EN, Nedeljković J. Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study. in Journal of the Serbian Chemical Society. 2018;83(7-8):899-909. doi:10.2298/JSC180131044K .
Kovač, Tijana S., Džunuzović, Enis S., Džunuzović, Jasna V., Milićević, Bojana R., Sredojević, Dušan, Brothers, Edward N., Nedeljković, Jovan, "Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study" in Journal of the Serbian Chemical Society, 83, no. 7-8 (2018):899-909, https://doi.org/10.2298/JSC180131044K . .