On the Mechanism of Sulfur Removal during Hydroconversion in the Presence of a Catalyst MoS2 View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2021-04

AUTHORS

Kh. M. Kadiev, A. M. Gyul’maliev, M. Kh. Kadieva

ABSTRACT

The practical and theoretical aspects of the conversion of sulfur-containing components during the hydroconversion of heavy oil feedstock in the presence of nanosized MoS2-based catalytic systems are considered. Thermodynamic calculation of the temperature dependences of the equilibrium composition of the products of hydrogenation reactions of sulfur-containing compounds demonstrated that thiophene is the most stable product in a wide temperature range. Quantum-chemical techniques have shown that chemisorption of a hydrogen molecule on valence-unsaturated Mo atoms brings about the breaking of the H–H bond, migration of H atoms to other valence-unsaturated Mo atoms, as well as to S atoms. The study of the interaction of the Н2S molecule with the Mo2S4 and Mo3S6 clusters showed that the chemisorption of Н2S occurs on the valence unsaturated Mo atoms, followed by the abstraction and migration of the Н atoms over the cluster surface, and the unsaturated S atom plays the role of a donor, hydrogen carrier. It was shown that sulfur-containing compounds (mercaptans, thiophene, and dibenzothiophene) are also chemisorbed through S atoms on valence-unsaturated Mo atoms located on the faces of MoS2 clusters. More... »

PAGES

518-527

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s1070427221040121

DOI

http://dx.doi.org/10.1134/s1070427221040121

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1138956198


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