Modeling the Thiophene HDS Reaction on a Molecular Level

The structure of MoS2/Al2O3 catalyst and the initial step of the hydrodesulfurization (HDS) reaction using an experimental model have been studied by in situ Raman-, infrared emission (IRE)-, inelastic electron tunneling (IET)-spectroscopy and thermal desorption measurements accompanied by molecular...

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Bibliographic Details
Published in:Journal of catalysis 1994-07, Vol.148 (1), p.288-303
Main Authors: Diemann, E., Weber, T., Muller, A.
Format: Article
Language:English
Subjects:
01 COAL, LIGNITE, AND PEAT
010402 - Coal, Lignite, & Peat- Purification & Upgrading
02 PETROLEUM
020400 - Petroleum- Processing
400201 - Chemical & Physicochemical Properties
ALUMINIUM COMPOUNDS
ALUMINIUM OXIDES
CALCULATION METHODS
CATALYSIS
CATALYTIC EFFECTS
Catalytic reactions
CHALCOGENIDES
CHEMICAL REACTIONS
Chemistry
DESORPTION
DESULFURIZATION
EMISSION SPECTROSCOPY
Exact sciences and technology
General and physical chemistry
HETEROCYCLIC COMPOUNDS
HETEROGENEOUS CATALYSIS
HYDROGENATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LASER SPECTROSCOPY
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MOLYBDENUM COMPOUNDS
MOLYBDENUM SULFIDES
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
RAMAN SPECTROSCOPY
REFRACTORY METAL COMPOUNDS
SORPTION
SPECTROSCOPY
SULFIDES
SULFUR COMPOUNDS
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
THIOPHENE
TRANSITION ELEMENT COMPOUNDS
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Description
Summary:The structure of MoS2/Al2O3 catalyst and the initial step of the hydrodesulfurization (HDS) reaction using an experimental model have been studied by in situ Raman-, infrared emission (IRE)-, inelastic electron tunneling (IET)-spectroscopy and thermal desorption measurements accompanied by molecular modeling and EH-MO calculations. The results show that the catalyst consists of MoS2-like crystallites which are linked via MoOAl bonds [d(MoO) ca. 185 pm, angle MoOAl ca. 140°] almost perpendicular (but slightly inclined) to the surface of γ-Al2O3. A pretreatment of the surface of the MoS2 crystallites with hydrogen is mandatory to remove all kinds of S2 groups and to form active (formally) MoII centers at the edge positions. Thiophene, acting as a Lewis acid only towards such centers, is destabilized upon coordination and becomes susceptible for further reaction with hydrogen which may follow, in principle, within the first steps of the route of a Birch reduction.
ISSN:0021-9517
1090-2694
DOI:10.1006/jcat.1994.1210