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

Abstract
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.

Citation
Fan, J., Saxena, S., Xiao, C., Mei, J., Wang, G., Chen, A., … Roberts, W. L. (2021). Molecular characteristics of sulfur compounds in oxidative desulfurization for heavy fuel oil based on APPI FT-ICR MS analysis. Catalysis Today. doi:10.1016/j.cattod.2021.12.006

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.

Publisher
Elsevier BV

Journal
Catalysis Today

DOI
10.1016/j.cattod.2021.12.006

Additional Links
https://linkinghub.elsevier.com/retrieve/pii/S0920586121005344

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