Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: A comparative experimental and DFT study
2018
Аутори
Kovač, TijanaDžunuzović, Enis
Džunuzović, Jasna
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 / pyridoxine hydrochloride / charge transfer complex / optical properties / quantum chemical calculationsИзвор:
Journal of the Serbian Chemical Society, 2018, 83, 7-8, 899-909Издавач:
- Srpsko hemijsko društvo, Beograd
Финансирање / пројекти:
- Синтеза и карактеризација нових функционалних полимера и полимерних нанокомпозита (RS-MESTD-Basic Research (BR or ON)-172062)
- Материјали редуковане димензионалности за ефикасну апсорпцију светлости и конверзију енергије (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45020)
DOI: 10.2298/JSC180131044K
ISSN: 0352-5139
WoS: 000441529600009
Scopus: 2-s2.0-85067088915
Колекције
Институција/група
Tehnološko-metalurški fakultetTY - JOUR AU - Kovač, Tijana AU - Džunuzović, Enis AU - Džunuzović, Jasna AU - Milićević, Bojana R. AU - Sredojević, Dušan AU - Brothers, Edward N. AU - Nedeljković, Jovan PY - 2018 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3865 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. PB - Srpsko hemijsko društvo, Beograd T2 - Journal of the Serbian Chemical Society T1 - Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: A comparative experimental and DFT study EP - 909 IS - 7-8 SP - 899 VL - 83 DO - 10.2298/JSC180131044K ER -
@article{ author = "Kovač, Tijana and Džunuzović, Enis and Džunuzović, Jasna 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.", publisher = "Srpsko hemijsko društvo, Beograd", journal = "Journal of the Serbian Chemical Society", title = "Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: A comparative experimental and DFT study", pages = "909-899", number = "7-8", volume = "83", doi = "10.2298/JSC180131044K" }
Kovač, T., Džunuzović, E., Džunuzović, J., Milićević, B. R., Sredojević, D., Brothers, E. N.,& Nedeljković, J.. (2018). Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: A comparative experimental and DFT study. in Journal of the Serbian Chemical Society Srpsko hemijsko društvo, Beograd., 83(7-8), 899-909. https://doi.org/10.2298/JSC180131044K
Kovač T, Džunuzović E, Džunuzović J, Milićević BR, Sredojević D, Brothers EN, Nedeljković J. Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: 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, Džunuzović, Enis, Džunuzović, Jasna, Milićević, Bojana R., Sredojević, Dušan, Brothers, Edward N., Nedeljković, Jovan, "Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B-6: 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 . .