Molecular characteristics of sulfur compounds in oxidative desulfurization for heavy fuel oil based on APPI FT-ICR MS analysis

Jiyuan Fan, Saumitra Saxena, Chengkun Xiao, Jinlin Mei, Gang Wang, Aiping Chen, Wen Zhang, Haidong Li, Aijun Duan, William L. Roberts

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Oxidative desulfurization of model oil and heavy fuel oil (HFO) was investigated under mild conditions using H2O2 as an oxidant and acetonitrile as an extractant. The influence factors in the oxidation and extraction processes were evaluated and optimized. The molecular characteristics of the raw feedstock and the desulfurized oils, and the corresponding extraction phases were systematically analyzed by APPI FT-ICR MS, 1H NMR, etc. The results showed that the desulfurization rate of dibenzothiophene reached 97.7% after 10 min reaction, while the sulfur removal efficiency of HFO was 30.7% under optimized conditions. The structures of sulfur compounds were described in heteroatom type, carbon number distribution vs unsaturation degree. The detected main sulfur-containing compounds are S1, S2, S3, NS, OS, O2S, O2S2, and O4S2. Based on the APPI FT-ICR MS results, it can be found that almost all the S1 species have been transformed into sulfone after the oxidation process. Furthermore, the sulfone of O2S1 and O4S2 species in extraction phases were in double bond equivalent (DBE) range from 9 to 25 and carbon number with ≤ 40. 1H NMR results showed that the α to aromatic CH3 combined naphthenic CH-CH2 group accounted for 73.2% in the extraction phase.
Original languageEnglish (US)
JournalCatalysis Today
StatePublished - Dec 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-12-13
Acknowledged KAUST grant number(s): OSR-2019-CPF-4103.2
Acknowledgements: The King Abdullah University of Science and Technology (KAUST, Saudi Arabia) Office of Sponsored Research under Award (No. OSR-2019-CPF-4103.2) and the National Natural Science Foundation of China (No. 21878330, 21676298) financially supported this work.

ASJC Scopus subject areas

  • General Chemistry
  • Catalysis


Dive into the research topics of 'Molecular characteristics of sulfur compounds in oxidative desulfurization for heavy fuel oil based on APPI FT-ICR MS analysis'. Together they form a unique fingerprint.

Cite this