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A DFT study on benzene adsorption over tungsten sulfides: surface model and adsorption geometries |
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| Authors: | Ryutaro Koide Emiel J M Hensen Jean F Paul Sylvain Cristol Edmond Payen Hiroyuki Nakamura Rutger A van Santen |
| Affiliation: | (1) Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands;(2) Unité de Catalyse et Chimie du Solide UMR CNRS 8181, Equipe Catalyse Hétérogène. Bat. C3, USTL, 59655 Villeneuve d’Ascq Cedex, France;(3) Japan Energy Corporation, 3-17-35 Niizo-Minami, Toda-shi Saitama, 335-8502, Japan |
| Abstract: | 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. |
| Keywords: | benzene adsorption tungsten sulfides (WS2) hydrogenation (HYD) density-functional theory (DFT) hydrotreatment (HDT) |
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