Desulfurization of Dibenzothiophene from Model Diesel Fuel Using Experimental and Theoretical (Dft) Approaches

The combustion of coal and oil produces a large amount of sulfur dioxide (SO 2 ) emitting into the atmosphere, which is the main cause of air pollution. Herein, a series of novel imidazole-based heteropolyacid catalysts prepared by a one-pot method for multiphase deep oxidative desulfurization of fuel desulfurization via peroxide oxidation are reported. The experimental results show that the desulfurization rate of the prepared imidazole-based heteropolyacid catalysts can be as high as 99.9% under mild conditions. The catalyst was found to have good recovery performance and the sulfur removal could still reach 97.7 % after recycling seven times. In addition, the structure-function relationship of oxidative desulfurization catalyzed with phosphotungstic acid (HPW) and imidazole-based heteropolyacid (HPW-VIM) was investigated by the density functional theory (DFT) method in detail. The calculated potential energy profiles of the ODS process under different conditions are presented and unraveling the great effects of HPW-VIM on oxidative desulfurization.