Aromatic sulfur compounds oxidation with H2O2 over fully coordinated and defect sites in Ti-beta zeolites: evaluation by density functional theory

  • Hanlu Wang
  • YiQiang Deng
  • Rujin Zhou
Regular Article


The oxidative desulfurization mechanisms of aromatic sulfur compounds, including thiophene, benzothiophene, and dibenzothiophene, with H2O2 on fully coordinated and defective Ti sites on Ti-beta zeolites are investigated by means of density functional theory calculations. In this work, three current concerns are explored: First is the oxidation of sulfides into the sulfoxides and sulfones in the presence of H2O2; the second is the comparison between the sulfide oxidation mechanism on T5 and T2 defective sites in Ti-beta zeolites; and finally the comparison with the oxidation mechanism on fully coordinated Ti site on the Ti-beta zeolite. The model shows that T5 defect site in Ti-beta is the most catalytically active site for the oxidation of aromatic sulfides.


Ti-beta Oxidative desulfurization Aromatic sulfur compounds Sulfone DFT 



This work was financially supported by the National Natural Science Foundation of China (21403038), Training Program for Outstanding Young Teachers in Colleges and Universities in Guangdong Province (YQ2015116), Guangdong Provincial Natural Science Foundation (2015A030313892, 2014A010105051), and Petrochemical Industry Transformation and Upgrading Technology Innovation Public Service Platform in Maoming City.

Supplementary material

214_2018_2241_MOESM1_ESM.doc (1.9 mb)
Supplementary material 1 (DOC 1960 kb)


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© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.College of Chemical EngineeringGuangdong University of Petrochemical TechnologyMaomingPeople’s Republic of China

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