A theoretical study of the solid acid catalyzed desulfurization of thiophene

Desulfurization of thiophene upon contact with acidic zeolite has been studied theoretically using a DFT-based method. Two different mechanisms have been compared: one occurring in the absence of hydrogen and one occurring with the participation of hydrogen. Interestingly, the presence of hydrogen does not affect significantly activation barriers but dramatically changes the overall enthalpy of reaction. A detailed description of the two different mechanisms is given