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Optimization of Dark Blue reactive dye degradation with Fenton reaction based on experimental design methodology and DFT calculations

Nour El Houda Slama, Ghazza Masmoudi, Maksym Fizer, Ruslan Mariychuk, and Hatem Dhaouadi

Environment Chemistry and Clean Processes Laboratory, Faculty of Sciences of Monastir, University of Monastir, Monastir, Tunisia



Received: 4 December 2022  Accepted: 14 March 2023


Degradation of Dark Blue reactive azo dye using Fenton was investigated in this study using instant monitoring of color measurement. A series of Fenton reaction assays were carried out using different molar ratios of dye concentration [dye] compared to the concentrations of ferrous ion [Fe2+] and hydrogen peroxide [H2O2]. Experimental design methodology was used to validate the experimental results and to choose the best experimental conditions, surface and factorial methodologies were used for optimization of Fenton experiments, respectively. The results of dye degradations achieved up to 97% for Fenton processes. The experimental design model was in very good agreement with the experimental data and gave an estimation of the optimal degradation conditions. Regarding the obtained results, the optimum conditions were found as [dye]:[Fe2+]:[H2O2] 1:3.9:50 molar ratio on 20 min of reaction time for Fenton process. The model parameters of Dark Blue degradation were determined using nonlinear methods, showing that it follows a pseudo-second-order kinetic. Density functional theory calculations confirm the good agreement between the experimental and theoretical results. Density functional theory (DFT) calculations were used to gain insight into the Dark Blue dye radical degradation upon the Fenton reaction.

Keywords: Fenton reaction; Dye; Kinetics; Experimental design; Density functional theory

Full paper is available at

DOI: 10.1007/s11696-023-02792-6


Chemical Papers 77 (8) 4425–4437 (2023)

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