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

doi:10.1007/s11244-007-0261-4

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

Inorganic Materials & Catalysis

Research output: Contribution to journal › Article › Academic › peer-review

8 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 language	English
Pages (from-to)	175-180
Journal	Topics in Catalysis
Volume	45
Issue number	1-4
DOIs	https://doi.org/10.1007/s11244-007-0261-4
Publication status	Published - 2007

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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.",

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AU - Koide, R.

AU - Hensen, E.J.M.

AU - Paul, J.F.

AU - Cristol, S.

AU - Payen, E.

AU - Nakamura, H.

AU - Santen, van, R.A.

PY - 2007

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N2 - 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.

AB - 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.

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DO - 10.1007/s11244-007-0261-4

M3 - Article

SN - 1022-5528

VL - 45

SP - 175

EP - 180

JO - Topics in Catalysis

JF - Topics in Catalysis

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ER -

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

Abstract

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