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A DFT study on benzene adsorption over tungsten sulfides: surface model and adsorption geometries

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Benzene adsorption on a WS2(100) surface was studied by ab initio periodic DFT computations. Benzene adsorption is facile on the bridge site of the bare W edge via η2 or η3 coordination. Taking into account the stable configuration at the W edge under typical hydrotreating reaction conditions (623 K, H2S/H2 = 0.01), benzene adsorption is found to be difficult, even when defective bridge sites are created.

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Authors and Affiliations

  1. Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands

    Ryutaro Koide, Emiel J. M. Hensen & Rutger A. van Santen

  2. Unité de Catalyse et Chimie du Solide UMR CNRS 8181, Equipe Catalyse Hétérogène. Bât. C3, USTL, 59655, Villeneuve d’Ascq Cedex, France

    Jean F. Paul, Sylvain Cristol & Edmond Payen

  3. Japan Energy Corporation, 3-17-35 Niizo-Minami, Toda-shi, Saitama, 335-8502, Japan

    Ryutaro Koide & Hiroyuki Nakamura

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  1. Ryutaro Koide
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  2. Emiel J. M. Hensen
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  3. Jean F. Paul
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  4. Sylvain Cristol
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  5. Edmond Payen
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  6. Hiroyuki Nakamura
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  7. Rutger A. van Santen
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Correspondence to Ryutaro Koide.

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Koide, R., Hensen, E.J.M., Paul, J.F. et al. A DFT study on benzene adsorption over tungsten sulfides: surface model and adsorption geometries. Top Catal 45, 175–179 (2007). https://doi.org/10.1007/s11244-007-0261-4

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  • DOI: https://doi.org/10.1007/s11244-007-0261-4

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