Hydrodesulphurization of thiophene by transition metal sulphides. A molecular orbital topology study

Transition metal sulphides have the ability to catalyze the hydrodesulphurization (HDS) process of thiophene and related compounds in the presence of hydrogen. We present the results of scattered-wave calculations on model catalyst clusters and catalyst—thiophene complexes, which indicate that pπ bo...

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Bibliographic Details
Published inChemical physics letters Vol. 212; no. 5; pp. 525 - 533
Main Authors Smit, T.S., Johnson, K.H.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 17.09.1993
Elsevier Science
Subjects
Chemistry
Exact sciences and technology
General and physical chemistry
Theory of reactions, general kinetics
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Molecular orbital
Electronic structure
Frontier orbital
Theoretical study
Sulfurization
Thiophene
Transition metal Sulfides
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Summary:Transition metal sulphides have the ability to catalyze the hydrodesulphurization (HDS) process of thiophene and related compounds in the presence of hydrogen. We present the results of scattered-wave calculations on model catalyst clusters and catalyst—thiophene complexes, which indicate that pπ bonding, between the sulphur atoms in the catalyst and the sulphur and carbon atoms in the thiophene ring, is responsible for binding the thiophene molecule to the catalyst in the initial stages of the HDS process.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)87240-4