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

R. Koide, E.J.M. Hensen, J.F. Paul, S. Cristol, E. Payen, H. Nakamura, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

7 Citations (Scopus)

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 ¿2 or ¿3 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.
Original languageEnglish
Pages (from-to)175-180
JournalTopics in Catalysis
Volume45
Issue number1-4
DOIs
Publication statusPublished - 2007

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