Density Functional Theory Computations and Experimental Analyses to Highlight the Degradation of Reactive Black 5 Dye

Yıldız S., Canbaz G., Kaya S., Maslov M. M.

Chemical Engineering and Technology, cilt.46, sa.10, ss.2133-2140, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 46 Sayı: 10
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1002/ceat.202300120
  • Dergi Adı: Chemical Engineering and Technology
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, Biotechnology Research Abstracts, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.2133-2140
  • Anahtar Kelimeler: Advanced oxidation process, Degradation, Density functional theory, Reactive Black 5
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

The oxidative degradation of Reactive Black 5 (RB5) in aqueous solution was investigated using Fenton (FP), photo Fenton (P-FP), sono Fenton (S-FP), and sono photo Fenton (S-P-FP) processes. Degradation experiments showed efficient dye degradation for FP, P-FP, S-FP, and S-P-FP under optimal conditions. The half-life values of the reaction calculated for first-order reaction kinetics showed that the S-FP process is faster than the FP and P-FP processes. Using DFT calculations, the chemical reactivities of the studied chemical systems were analyzed. Especially the calculated chemical hardness values reflect the reactivities of the dye and the dye-Fe2+ complex. The calculated binding energy between the Fe2+ ion and RB5 of 15.836 eV is compatible with the prediction made in the light of the principle of hard and soft acids and bases. The computed data supported the experimental observations.