Catalytic Oxidative Desulfurization of Model Oil Using Hydrogen Peroxide and Silica- Coated Fe₃O₄-Supported Kiggin -Type Polyoxometalates: Experimental and Monte Carlo Computational Insights

In this study, a new phospho-molybdic Kiggin-type polyoxometalate supported on silica-coated Fe3O4 nanoparticles (FS/PMo) with core-shell structure was prepared, and for detection of catalyst, XRD, FTIR, TEM, EDX, and VSM were applied. The catalyst was found to be excellent efficient to remove dibenzothiophene (DBT) by using hydrogen peroxide as the oxidant. The main operational parameters including dosage of the catalyst, temperature, and molar ratio of H2O2 and DBT in the reaction medium were assessed in the process, and the optimal reaction conditions were determined. a sulfur removal was achieved up to 99.53% under optimal reaction conditions. The catalyst was easily recoverable from the reaction medium by applying a magnet. The reusability of the catalyst was also tested by magnetic separation of the catalyst and reusing in the process. The suitable mechanism was also proposed for oxidative desulfurization of DBT using FS/PMo as the catalyst. To support experimental studies, Monte Carlo simulations combined with simulated annealing were applied to design FS/PMo nanocomposite for adsorption of DBT to form DBTO in the presence of H2O2 under the oxidative desulfurization.