Effect of MgFe2O4 catalyst preparation method on its surface characteristics and Fenton-like oxidation of tartrazine: Statistical comparison and DFT-assisted predation of mechanism

Soufi A., Khnifira M., Hajjaoui H., Abdennouri M., KAYA S., Bessbousse H., ...More

Materials Today Communications, vol.35, 2023 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 35
  • Publication Date: 2023
  • Doi Number: 10.1016/j.mtcomm.2023.105737
  • Journal Name: Materials Today Communications
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Compendex, INSPEC
  • Keywords: Degradation mechanism, DFT, Heterogeneous Fenton-like, MD simulations, RSM
  • Sivas Cumhuriyet University Affiliated: Yes


In this study, MgFe2O4 nanoparticles fabricated by co-precipitation (MgF-Cop) and sol-gel auto-ignition (MgF-SG) methods were applied in a Fenton-like process for the degradation of Tartrazine (TA) dye. XRD, FTIR, SEM, and EDX techniques were used to characterize the nanoparticles. Our aim is to compare the relative characteristics of catalysts synthesized by two different methods and to investigate which combinations resulted in better catalytic activity. The interactions between three operating parameters, including catalyst dosage, hydrogen peroxide concentration, and initial TA concentration, were evaluated by employing the Box–Behnken design. The optimal TA removal efficiency D (%) conditions were as follows: catalyst dosage of 0.1 g/L, initial H2O2 dosage of 229 mg/L, and initial TA concentration of 30 mg/L. D (%) achieved on this condition were 79.9% and 98.0% within 60 min for MgF-Cop and MgF-SG, respectively. The co-precipitation method yields a slightly less active catalyst with a lower crystallinity than the sol-gel auto-ignition method. Molecular dynamic (MD) simulations and density functional theory were applied to study the adsorption mechanism and the possible degradation mechanism of TA dye, respectively. The positive total energy calculated indicates that TA has almost no adsorption on the MgFe2O4 nanoparticles. The quantum parameters show that the dye is more reactive and has many sites for HO• radical attack. The Theoretical results correlated with the experimental findings.