Elucidating the mechanisms of AV17 and BB41 dye degradation through combined computational and applied analyses

Abstract

This study delved into the degradation efficiencies of Basic Blue 41 (BB41) and Acid Violet 17 (AV17) azo dyes employing various Fenton reactions, including Fenton (FP), photo-Fenton (P-FP), sono-Fenton (S-FP), and sono-photo-Fenton (S-P-FP) processes. The primary goal was to pinpoint the optimal degradation conditions by meticulously examining variables such as H2O2 and Fe2+ concentrations, reaction time, pH, and dye concentration. Density Functional Theory (DFT) calculations revealed the interaction between Fenton reagents and dye molecules, and crucial quantum chemical parameters reflecting the dye's reactivity were computed. The degradation efficiencies for AV17 in FP, P-FP, S-FP, and S-P-FP processes stood at 85 %, 92.6 %, 93.8 %, and 86.9 %, respectively. Meanwhile, for BB41, the corresponding efficiencies were 97.2 %, 98.1 %, 97.8 %, and 97.5 %. Notably, DFT-calculated data corroborated experimental observations, shedding light on the degradation mechanism. This study significantly advances existing research by demonstrating the efficacy and reliability of Fenton-like processes in degrading AV17 and BB41 dyes. The findings underscore the potential of these processes in addressing environmental concerns associated with azo dyes.