Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study
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2017
Authors
Sredojević, DušanKovač, Tijana S.
Džunuzović, Enis S.
Đorđević, Vesna R.
Grgur, Branimir N.
Nedeljković, Jovan
Article (Published version)
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The charge transfer complex formation between TiO2 powder and variety of phenol derivatives (phenol, 4-nitrophenol, 4-bromophenol, 4-tert-butylphenol, hydroquinone) was achieved. The red-shift of optical absorption was observed upon surface modification of TiO2 powders with phenol derivatives. The influence of substituent functional groups in para position on the optical band gap and conduction band edge of inorganic/organic hybrids was studied using reflection spectroscopy and cyclic voltammetry. The experimental findings were supported by density functional theory calculations. The measured reflection spectra of surface-modified TiO2 powders with phenol derivatives were compared with calculated electronic excitation spectra of corresponding model systems. (C) 2017 Elsevier B.V. All rights reserved.
Keywords:
Charge transfer complex / TiO2 / Phenol derivatives / Density functional theory / Cyclic voltammetrySource:
Chemical Physics Letters, 2017, 686, 167-172Funding / projects:
- Materials of Reduced Dimensions for Efficient Light Harvesting and Energy conversion (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45020)
DOI: 10.1016/j.cplett.2017.08.023
ISSN: 0009-2614; 1873-4448
WoS: 000410844000027
Scopus: 2-s2.0-85028500176
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VinčaTY - JOUR AU - Sredojević, Dušan AU - Kovač, Tijana S. AU - Džunuzović, Enis S. AU - Đorđević, Vesna R. AU - Grgur, Branimir N. AU - Nedeljković, Jovan PY - 2017 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1724 AB - The charge transfer complex formation between TiO2 powder and variety of phenol derivatives (phenol, 4-nitrophenol, 4-bromophenol, 4-tert-butylphenol, hydroquinone) was achieved. The red-shift of optical absorption was observed upon surface modification of TiO2 powders with phenol derivatives. The influence of substituent functional groups in para position on the optical band gap and conduction band edge of inorganic/organic hybrids was studied using reflection spectroscopy and cyclic voltammetry. The experimental findings were supported by density functional theory calculations. The measured reflection spectra of surface-modified TiO2 powders with phenol derivatives were compared with calculated electronic excitation spectra of corresponding model systems. (C) 2017 Elsevier B.V. All rights reserved. T2 - Chemical Physics Letters T1 - Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study VL - 686 SP - 167 EP - 172 DO - 10.1016/j.cplett.2017.08.023 ER -
@article{ author = "Sredojević, Dušan and Kovač, Tijana S. and Džunuzović, Enis S. and Đorđević, Vesna R. and Grgur, Branimir N. and Nedeljković, Jovan", year = "2017", abstract = "The charge transfer complex formation between TiO2 powder and variety of phenol derivatives (phenol, 4-nitrophenol, 4-bromophenol, 4-tert-butylphenol, hydroquinone) was achieved. The red-shift of optical absorption was observed upon surface modification of TiO2 powders with phenol derivatives. The influence of substituent functional groups in para position on the optical band gap and conduction band edge of inorganic/organic hybrids was studied using reflection spectroscopy and cyclic voltammetry. The experimental findings were supported by density functional theory calculations. The measured reflection spectra of surface-modified TiO2 powders with phenol derivatives were compared with calculated electronic excitation spectra of corresponding model systems. (C) 2017 Elsevier B.V. All rights reserved.", journal = "Chemical Physics Letters", title = "Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study", volume = "686", pages = "167-172", doi = "10.1016/j.cplett.2017.08.023" }
Sredojević, D., Kovač, T. S., Džunuzović, E. S., Đorđević, V. R., Grgur, B. N.,& Nedeljković, J.. (2017). Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study. in Chemical Physics Letters, 686, 167-172. https://doi.org/10.1016/j.cplett.2017.08.023
Sredojević D, Kovač TS, Džunuzović ES, Đorđević VR, Grgur BN, Nedeljković J. Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study. in Chemical Physics Letters. 2017;686:167-172. doi:10.1016/j.cplett.2017.08.023 .
Sredojević, Dušan, Kovač, Tijana S., Džunuzović, Enis S., Đorđević, Vesna R., Grgur, Branimir N., Nedeljković, Jovan, "Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study" in Chemical Physics Letters, 686 (2017):167-172, https://doi.org/10.1016/j.cplett.2017.08.023 . .