A theoretical study of the solid acid catalyzed desulfurization of thiophene

Desulfurization of thiophene upon contact with acidic zeolite has been stud ied theoretically using a DFT-based method. Two different mechanisms have b een compared: one occurring in the absence of hydrogen and one occurring wi th the participation of hydrogen. Interestingly, the presence of hydrogen d oes not affect significantly activation barriers but dramatically changes t he overall enthalpy of reaction. A detailed description of the two differen t mechanisms is given. (C) 1999 Academic Press.