Engineering surface framework TiO6single sites for unprecedented deep oxidative desulfurization

Shen Yu, Zhan Liu, Jia Min Lyu, Chun Mu Guo, Xiao Yu Yang, Peng Jiang, Yi Long Wang, Zhi Yi Hu, Ming Hui Sun, Yu Li, Li Hua Chen, Bao Lian Su

Research output: Contribution to journalArticlepeer-review


Catalytic oxidative desulfurization (ODS) using titanium silicate catalysts has emerged as an efficient technique for the complete removal of organosulfur compounds from automotive fuels. However, the precise control of highly accessible and stable-framework Ti active sites remains highly challenging. Here we reveal for the first time by using density functional theory calculations that framework hexa-coordinated Ti (TiO6) species of mesoporous titanium silicates are the most active sites for ODS and lead to a lower-energy pathway of ODS. A novel method to achieve highly accessible and homogeneously distributed framework TiO6 active single sites at the mesoporous surface has been developed. Such surface framework TiO6 species exhibit an exceptional ODS performance. A removal of 920 ppm of benzothiophene is achieved at 60°C in 60 min, which is 1.67 times that of the best catalyst reported so far. For bulky molecules such as 4,6-dimethyldibenzothiophene (DMDBT), it takes only 3 min to remove 500 ppm of DMDBT at 60°C with our catalyst, which is five times faster than that with the current best catalyst. Such a catalyst can be easily upscaled and could be used for concrete industrial application in the ODS of bulky organosulfur compounds with minimized energy consumption and high reaction efficiency.
Original languageEnglish
Article numbernwae085
JournalNational Science Review
Issue number5
Publication statusPublished - 1 May 2024


  • electrostatic interactions
  • framework hexa-coordinated Ti site
  • mesoporous materials
  • oxidative desulfurization
  • self-assembly


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