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Dergiler / Bitlis Eren Üniversitesi Fen Bilimleri Dergisi / 2026 / Volume: 15 Issue: 3

Predicted Photocatalytic Degradation Mechanism Of Reactive Orange 107 Dye

Nazlı Türkten(AHİ EVRAN ÜNİVERSİTESİ)0000-0001-9343-3697
Yunus Karataş(AHİ EVRAN ÜNİVERSİTESİ)0000-0002-3826-463X
Yelda Yalçın Gürkan(NAMIK KEMAL ÜNİVERSİTESİ)0000-0002-8621-2025
Şimal Kürümoğlu(NAMIK KEMAL ÜNİVERSİTESİ)0000-0001-9456-5456
Sayfa
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Yayın Tarihi
2026-09-30
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

These findings highlight that although photocatalytic treatment promotes dye degradation, it may also generate intermediates with higher toxicological risk.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Reactive dyes are extensively used in textile applications; however, their persistence in wastewater poses significant environmental and health risks.
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Temel Bulgular & Veri:In this study, the photocatalytic degradation mechanism of Reactive Orange 107 (RO-107) was theoretically investigated using conceptual density functional theory (CDFT) at the B3LYP/6-31G(d) level.
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Sonuç & Katkı:These findings highlight that although photocatalytic treatment promotes dye degradation, it may also generate intermediates with higher toxicological risk.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:DFT · Fukui Function · Photocatalysis

Abstract

Reactive dyes are extensively used in textile applications; however, their persistence in wastewater poses significant environmental and health risks. In this study, the photocatalytic degradation mechanism of Reactive Orange 107 (RO-107) was theoretically investigated using conceptual density functional theory (CDFT) at the B3LYP/6-31G(d) level. The most susceptible sites for hydroxyl radical (•OH) attack were identified through Fukui function analysis. The results revealed that the N9 (f° = 0.06299) and N26 (f° = 0.06265) atoms are the primary reactive centers, indicating that the azo linkage is the most vulnerable site for oxidative degradation. The proposed mechanism demonstrated that •OH attack initiates azo bond cleavage, leading to the formation of two main fragments, followed by hydroxylation and ring-opening reactions, ultimately producing low-molecular-weight products and mineralization to CO₂ and H₂O. Toxicological evaluation using ProTox 3.0 indicated that RO-107 is relatively low in toxicity (class 5); however, some degradation intermediates exhibited increased toxicity. In particular, compound (6) was predicted to be carcinogenic (class 2), whereas compounds (1) and (2) were classified as relatively non-toxic (class 6). These findings highlight that although photocatalytic treatment promotes dye degradation, it may also generate intermediates with higher toxicological risk.

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Bu Makaleye Atıf Yap

Türkten, N., Karataş, Y., Gürkan, Y. Y., Kürümoğlu, Ş. (2026). Predicted Photocatalytic Degradation Mechanism Of Reactive Orange 107 Dye. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, Volume: 15 Issue: 3. https://doi.org/10.17798/bitlisfen.1863021

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Kaynakça (28)

  1. M. Asgher, “Biosorption of reactive dyes: A review,” Water, Air, & Soil Pollution, vol. 223, no. 5, pp. 2417–2435, 2012.
  2. J. Sharma, S. Sharma, and V. Soni, “Classification and impact of synthetic textile dyes on aquatic flora: A review,” Regional Studies in Marine Science, vol. 45, Art. no. 101802, 2021. W. U. Khan et al., “A critical review of hazardous waste generation from textile industries and associated ecological impacts,” Journal of the Indian Chemical Society, vol. 100, no. 1, Art. no. 100829, 2023.
  3. S. Khan et al., “Photocatalytic dye degradation from textile wastewater: A review,” ACS Omega, vol. 9, no. 20, pp. 21751–21767, 2024.
  4. M. Saeed et al., “Photocatalysis: An effective tool for photodegradation of dyes—A review,” Environmental Science and Pollution Research, vol. 29, no. 1, pp. 293–311, 2022.
  5. S. M. Anisuzzaman et al., “Current trends in photolysis and photocatalysis for dye wastewater treatment: A short review,” ChemEngineering, vol. 6, no. 4, Art. no. 58, 2022.
  6. J. Fadzli et al., “A critical review on the treatment of reactive dye wastewater,” Desalination and Water Treatment, vol. 257, pp. 185–203, 2022.
  7. A. Haleem et al., “Adsorption, photocatalytic and chemical degradation of dyes and nitro-compounds: A comprehensive review,” Molecules, vol. 28, no. 3, Art. no. 1081, 2023.
  8. K. Rajkumar and M. Muthukumar, “Optimization of electro-oxidation process for Reactive Orange 107,” Environmental Science and Pollution Research, vol. 19, no. 1, pp. 148–160, 2012.
  9. J. M. dos Santos et al., “Removal of Reactive Orange 107 using activated carbon: RSM study,” Water, Air, & Soil Pollution, vol. 227, no. 9, Art. no. 300, 2016.
  10. A. V. Swathilakshmi and M. Poonkothai, “Ecofriendly removal of Reactive Orange 107 using Cladophora species,” Molecular Biotechnology, vol. 66, no. 3, pp. 500–516, 2024.
  11. K. Rajkumar, M. Muthukumar, and R. V. Mangalaraja, “Electrochemical degradation of C.I. Reactive Orange 107,” International Journal of Industrial Chemistry, vol. 6, no. 4, pp. 285–295, 2015.
  12. B. Frindt et al., “Monitoring azo dye wastewater treatments by UPLC-ICP-MS/ESI-Q-TOF-MS,” Environmental Science and Pollution Research, vol. 24, no. 12, pp. 10929–10938, 2017.
  13. N. Jaafarzadeh et al., “Ultrasonic/Fe3O4/H2O2 degradation of azo dyes,” Journal of Molecular Liquids, vol. 256, pp. 462–470, 2018.
  14. A. Rehorek, M. Tauber, and G. Gübitz, “Ultrasound-assisted azo dye degradation,” Ultrasonics Sonochemistry, vol. 11, no. 3, pp. 177–182, 2004.
  15. N. M. Mahmoodi et al., “Photocatalytic decolorization using TiO2 nanoparticles,” Colloids and Surfaces A: Physicochemical and Engineering Aspects, vol. 290, no. 1–3, pp. 125–131, 2006.
  16. C. G. Maia et al., “Optimization of photocatalytic degradation in TiO2 systems,” Reaction Kinetics, Mechanisms and Catalysis, vol. 113, no. 1, pp. 305–320, 2014.
  17. R. Goli, H. Hasheminejad, and H. D. Atoufi, “Combined oxidant effects in UV/TiO2 systems,” International Journal of Environmental Science and Technology, vol. 21, no. 10, pp. 7025–7038, 2024.
  18. N. Turkten, Y. Karatas, and Y. Y. Gurkan, “Copper-based polymer composites as catalysts,” Inorganic Chemistry Communications, vol. 174, Art. no. 113919, 2025.
  19. N. Turkten et al., “Photocatalytic degradation of Reactive Blue 198: DFT insights,” Physica B: Condensed Matter, vol. 717, Art. no. 417802, 2025.
  20. N. Turkten and Z. Cinar, “Photocatalytic decolorization via conceptual DFT,” Catalysis Today, vol. 287, pp. 169–175, 2017.
  21. M. J. Frisch et al., Gaussian 09, Revision C.01. Wallingford, CT, USA: Gaussian, Inc., 2010.
  22. A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” Journal of Chemical Physics, vol. 98, no. 7, pp. 5648–5652, 1993.
  23. J. B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed. Pittsburgh, PA, USA: Gaussian, Inc., 1996.
  24. P. Geerlings, F. De Proft, and W. Langenaeker, “Conceptual DFT: Chemistry from the linear response function,” Chemical Reviews, vol. 103, no. 5, pp. 1793–1874, 2003.
  25. M. Torrent-Sucarrat, F. De Proft, and P. Geerlings, “Conceptual DFT study,” Journal of Physical Chemistry A, vol. 109, no. 27, pp. 6071–6076, 2005.
  26. A. M. Vos et al., “Reactivity descriptors and rate constants,” Journal of Physical Chemistry B, vol. 106, no. 8, pp. 2026–2034, 2002.
  27. P. Banerjee et al., “ProTox 3.0: A webserver for the prediction of chemical toxicity,” Nucleic Acids Research, vol. 52, no. W1, pp. W513–W520, 2024.
  28. Y. Y. Gurkan et al., “Photocatalytic degradation of cefazolin via DFT,” Chemical Engineering Journal, vol. 184, pp. 113–124, 2012.