Surface-modified TiO2 powders with phenol derivatives: A comparative DFT and experimental study
| Autor: | Jovan M. Nedeljković, Vesna Ðorđević, Dušan N. Sredojević, Tijana Kovač, Branimir N. Grgur, Enis S. Džunuzović |
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| Rok vydání: | 2017 |
| Předmět: |
Cyclic voltammetry
Hydroquinone Band gap Substituent General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Photochemistry Charge-transfer complex 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Density functional theory TiO2 Phenol derivatives Surface modification Phenol Physical chemistry Physical and Theoretical Chemistry Charge transfer complex 0210 nano-technology |
| Zdroj: | Chemical Physics Letters |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2017.08.023 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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