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Cluster Approach of Active Sites in an MoS2 Catalyst (1999)

Faye, Philippe ; Payen, Edmond ; Bougeard, Daniel

Springer

Journal of molecular modeling 5 (1999), S. 63-71

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ISSN: 0948-5023

Keywords: Keywords Density functional ; Hydrotreatment ; Molybdenum disulphide ; Catalytic sites

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The present paper reports a Density Functional Theory (DFT) study of a Mo12S24 cluster as a model of the active phase in hydrodesulphurisation (HDS). Different types of sulphur vacancies are considered and compared. The interaction of a thiophene molecule with a double vacancy is simulated leading to the determination of a stable configuration which corresponds to a flat adsorption on the edge of the MoS2 sheets. The dissociative adsorption of molecular hydrogen on a double vacancy is also considered.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s008940050105

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