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

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dc.contributor.authorYildiz, Sayiter
dc.contributor.authorCanbaz, Gamze Topal
dc.contributor.authorKaya, Savas
dc.contributor.authorMaslov, Mikhail M.
dc.date.accessioned2025-05-04T16:47:37Z
dc.date.available2025-05-04T16:47:37Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe 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.
dc.identifier.doi10.1002/ceat.202300120
dc.identifier.endpage2140
dc.identifier.issn0930-7516
dc.identifier.issn1521-4125
dc.identifier.issue10
dc.identifier.scopus2-s2.0-85166964024
dc.identifier.scopusqualityQ2
dc.identifier.startpage2133
dc.identifier.urihttps://doi.org/10.1002/ceat.202300120
dc.identifier.urihttps://hdl.handle.net/20.500.12418/35669
dc.identifier.volume46
dc.identifier.wosWOS:001043916500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-V C H Verlag Gmbh
dc.relation.ispartofChemical Engineering & Technology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250504
dc.subjectAdvanced oxidation process
dc.subjectDegradation
dc.subjectDensity functional theory
dc.subjectReactive Black 5
dc.titleDensity Functional Theory Computations and Experimental Analyses to Highlight the Degradation of Reactive Black 5 Dye
dc.typeArticle

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