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• W2000320110 abstract "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 Mo3O10. The processes of hydrogenation and sulfidation of Mo3O10 leading to 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 β carbons may also occur quite readily. Finally, the role of cobalt as a vacancy stabilizer is also discussed." @default.
• W2000320110 created "2016-06-24" @default.
• W2000320110 creator A5086448394 @default.
• W2000320110 creator A5089335355 @default.
• W2000320110 date "1981-02-01" @default.
• W2000320110 modified "2023-10-16" @default.
• W2000320110 title "Molecular orbital calculations of the hydrodesulfurization of thiophene over a Mo$z.sbnd;Co catalyst" @default.
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• W2000320110 doi "https://doi.org/10.1016/0021-9517(81)90286-4" @default.
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