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Cluster Approach of Active Sites in an MoS2 Catalyst

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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.

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Authors and Affiliations

  1. Laboratoire de Catalyse Hétérogène et Homogène, U.R.A.-CNRS 402, Bât. C3, Université des Sciences et Technologies de Lille, F-59655 Villeneuve d′Ascq Cedex, France, FR

    Philippe Faye & Edmond Payen

  2. Laboratoire de Spectrochimie Infrarouge et Raman, U.P.R.-CNRS 2631, Centre d′Etudes et de Recherches Lasers et Applications, Bât. C5, Université des Sciences et Technologies de Lille, F-59655 Villeneuve d′Ascq Cedex, France. Tel:   +33-320434989; Fax: +33-320436755. E-Mail: Daniel.Bougeard@univ-lille1.fr, FR

    Daniel Bougeard

Authors
  1. Philippe Faye
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  2. Edmond Payen
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  3. Daniel Bougeard
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Faye, P., Payen, E. & Bougeard, D. Cluster Approach of Active Sites in an MoS2 Catalyst. J Mol Model 5, 63–71 (1999). https://doi.org/10.1007/s008940050105

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  • DOI: https://doi.org/10.1007/s008940050105

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