Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study

Using DFT calculations, we have investigated the cycloaddition of thiophene with ethylene, followed by desulfurization of the produced heterobicyclic molecules at 373 K. The whole reaction process has been modeled in three steps: (i) the molecule adsorption on tungsten sulfide acting as a catalyst,...

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Bibliographic Details
Published in:Topics in catalysis 2021, Vol.64 (3-4), p.288-296
Main Authors: Kanhounnon, Wilfried G., Richard, Frédéric, Kpotin, Gaston A., Koudjina, Simplice, Kuevi, Urbain A., Atohoun, Guy S., Badawi, Michael
Format: Article
Language:English
Subjects:
Catalysis
Catalysts
Characterization and Evaluation of Materials
Chemical bonds
Chemical Sciences
Chemistry
Chemistry and Materials Science
Cycloaddition
Cyclohexene
Distillation
Ethylene
Fuels
Hydrogen
Hydrogenolysis
Industrial Chemistry/Chemical Engineering
Molecular weight
Octane number
Original Paper
Pharmacy
Physical Chemistry
Physics
Sulfur
Tungsten disulfide
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Summary:Using DFT calculations, we have investigated the cycloaddition of thiophene with ethylene, followed by desulfurization of the produced heterobicyclic molecules at 373 K. The whole reaction process has been modeled in three steps: (i) the molecule adsorption on tungsten sulfide acting as a catalyst, (ii) the cycloaddition of the adsorbed molecule with ethylene, (iii) the elimination of the sulfur atom by hydrogenation of the cycloaddition products. Cycloaddition, in the presence or in the absence of catalyst, produced a bicyclic compound including a C–S bond. Its reaction with hydrogen led to the hydrogenolysis of C–S bonds. Without catalyst, the reaction of bicyclic compounds with hydrogen led to a double hydrogenolysis producing cyclohexa-1,2-diene and hydrogen sulfur. In the presence of catalyst, the reaction took place in two steps, leading to cyclohexene. With increasing the molecular weight of compounds, cycloaddition can allow the separation between light hydrocarbons from alkyl-thiophenic molecules with distillation, knowing that boiling temperature increases with the molecular weight. Although consuming more hydrogen, the reaction with catalysts led to an unsaturated cyclic product which can improve the octane number of fuels containing them.
ISSN:1022-5528
1572-9028
DOI:10.1007/s11244-020-01377-x