Quantum-chemical study of site modeling for the adsorption and desulfurization of thiophene

Journal Article · Sat Feb 01 04:00:00 EST 1986 · J. Catal.; (United States)

DOI:https://doi.org/10.1016/0021-9517(86)90025-4· OSTI ID:5203919

Joffre, J; Geneste, P; Lerner, D A

The active site of MoS/sub 2/ is modeled to obtain information on the initial steps of thiophene hydrodesulfurization. The model consists of a MoS/sub 3/H/sub 3//sup +/ cluster with three anionic vacancies. Quantum-chemical extended Hueckel theory studies were carried out on the adsorption and desulfurization steps for different geometries of the complex between the site and thiophene. The calculations show that the vertical adsorption of the S atom of thiophene on the Mo atom of the model catalyst is favored over any horizontal adsorption. In every case adsorption weakens the C-S thiophene bonds. Desulfurization by straight rupture of these bonds to form a C/sub 4/H/sub 4/ radical leads to a moderate activation barrier. This theoretical approach to the problem, initially based on available data, leads to conclusions which are in good agreement with experimental results.

• Research Organization: Ecole Nationale Superieure de Chimie de Montpellier (France)
• OSTI ID: 5203919
• Journal Information: J. Catal.; (United States), Journal Name: J. Catal.; (United States) Vol. 97:2; ISSN JCTLA
• Country of Publication: United States
• Language: English

Related Subjects

02 PETROLEUM
020400* -- Petroleum-- Processing
ADSORPTION
CATALYSTS
CATALYTIC EFFECTS
CHALCOGENIDES
CHEMICAL BONDS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DESULFURIZATION
HETEROCYCLIC COMPOUNDS
KINETICS
MATHEMATICAL MODELS
MOLYBDENUM COMPOUNDS
MOLYBDENUM SULFIDES
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
REACTION INTERMEDIATES
REACTION KINETICS
REFRACTORY METAL COMPOUNDS
SORPTION
SORPTIVE PROPERTIES
SULFIDES
SULFUR COMPOUNDS
SURFACE PROPERTIES
THIOPHENE
TRANSITION ELEMENT COMPOUNDS