Molecular orbital calculations of the hydrodesulfurization of thiophene over a Mo-Co catalyst

Journal Article · Sun Feb 01 04:00:00 EST 1981 · J. Catal.; (United States)

DOI:https://doi.org/10.1016/0021-9517(81)90286-4· OSTI ID:6341814

Ruette, F; Ludena, E V

We report molecular orbital calculations (CNDO) of the desulfurization reaction of thiophene over a molybdena catalyst. In particular, we have studied the relative stabilities of several molybdenum oxide structures ranging from MoO to a linear chain Mo/sub 3/O/sub 10/. The processes of hydrogenation and sulfidation of Mo/sub 3/O/sub 10/ leading to a vacancy formation were investigated. It was found that the formation of a partially sulfided active catalyst structure with a vacancy over the Mo atom was energetically allowed. Concerning the adsorption of thiophene on this catalyst model, our calculations show, however, that the C-S bond cleavage need not occur prior to ring hydrogenation and that a concurrent hydrogenation of the ..beta.. carbons may also occur quite readily. Finally, the role of cobalt as a vacancy stabilizer is also discussed.

• Research Organization: Centro de Quimica, Caracas, Venezuela
• OSTI ID: 6341814
• Journal Information: J. Catal.; (United States), Journal Name: J. Catal.; (United States) Vol. 67:2; ISSN JCTLA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
CATALYTIC EFFECTS
CHALCOGENIDES
CHEMICAL REACTIONS
COBALT
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DESULFURIZATION
ELEMENTS
HETEROCYCLIC COMPOUNDS
HYDROGENATION
METALS
MOLECULAR ORBITAL METHOD
MOLYBDENUM
MOLYBDENUM COMPOUNDS
MOLYBDENUM OXIDES
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
POINT DEFECTS
REFRACTORY METALS
SULFIDATION
THIOPHENE
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS
VACANCIES