A Theoretical Study of the Solid Acid Catalyzed Desulfurization of Thiophene

Desulfurization of thiophene upon contact with acidic zeolite has been studied theoretically using a DFT-based method. Two different mechanisms have been compared: one occurring in the absence of hydrogen and one occurring with the participation of hydrogen. Interestingly, the presence of hydrogen d...

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Veröffentlicht in:	Journal of Catalysis 1999-04, Vol.183 (1), p.107-118
Hauptverfasser:	Saintigny, Xavier, van Santen, Rutger A., Clémendot, Sylvain, Hutschka, François
Format:	Artikel
Sprache:	eng
Schlagworte:	01 COAL, LIGNITE, AND PEAT 02 PETROLEUM CATALYSIS CATALYTIC EFFECTS Catalytic reactions Chemistry DESULFURIZATION Exact sciences and technology General and physical chemistry HYDROGEN MATHEMATICAL MODELS Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry THIOPHENE ZEOLITES
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Beschreibung
Zusammenfassung:	Desulfurization of thiophene upon contact with acidic zeolite has been studied theoretically using a DFT-based method. Two different mechanisms have been compared: one occurring in the absence of hydrogen and one occurring with the participation of hydrogen. Interestingly, the presence of hydrogen does not affect significantly activation barriers but dramatically changes the overall enthalpy of reaction. A detailed description of the two different mechanisms is given.
ISSN:	0021-9517 1090-2694
DOI:	10.1006/jcat.1998.2384