化学
降级(电信)
水溶液
动力学
密度泛函理论
化学动力学
计算化学
物理化学
光化学
核化学
电信
物理
量子力学
计算机科学
作者
Sayiter Yıldız,Gamze Topal Canbaz,Savaş Kaya,Mikhail M. Maslov
标识
DOI:10.1002/ceat.202300120
摘要
Abstract 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‐Fe 2+ complex. The calculated binding energy between the Fe 2+ 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.
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