Abstract
Thiophene sulfur is the most stable organic sulfur species in petroleum coke, among which benzothiophene accounts for a significant portion. Removal of benzothiophene will help to gain ultralow desulfurization. In this work, a density function theory (DFT) method was adopted to investigate benzothiophene pyrolysis mechanism. It was found that the most possible pyrolysis reaction of benzothiophene is triggered by α-H migration to β-position. The dominating products are S radical and ethenethione, which could explain benzothiophene pyrolysis experiments well. Converting thiophene fused on aromatic to a thiol group could help to promote desulfurization. As a contrast, the thiophene pyrolysis reaction was also calculated at the same level. The initial pyrolysis temperature of benzothiophene and thiophene may be close, but the pyrolysis rate of thiophene is higher than that of benzothiophene. The implication of the benzothiophene pyrolysis mechanism may be beneficial for the development of new desulfurization technology.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
