Density Functional Theory Computations and Experimental Analyses to highlight the Degradation of RB5 Dye
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.