A DFT study on benzene adsorption over a corner site of tungsten sulfides

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

doi:10.1016/j.cattod.2007.08.015

A DFT study on benzene adsorption over a corner site of tungsten sulfides

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

13 Citations (Scopus)

Abstract

Benzene adsorption on a model for a comer site of a WS2 slab is considered by periodic DFT calculations. Under typical hydrotreating reaction conditions a fourfold coordination of the comer W atom is thought to be more favorable for benzene adsorption than five- or sixfold coordinated W atoms in conventional edge surfaces. Although no benzene adsorption site was identified on such a comer site, replacement of the W atom adjacent to the W comer site by Ni creates a potential adsorption site around the W corner site. Benzene was found to adsorb with Delta E = -0.19 eV on this Ni-substituted model for the comer site of a WS2 slab

Original language	English
Pages (from-to)	178-182
Number of pages	5
Journal	Catalysis Today
Volume	130
Issue number	1
DOIs	https://doi.org/10.1016/j.cattod.2007.08.015
Publication status	Published - 2008

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title = "A DFT study on benzene adsorption over a corner site of tungsten sulfides",

abstract = "Benzene adsorption on a model for a comer site of a WS2 slab is considered by periodic DFT calculations. Under typical hydrotreating reaction conditions a fourfold coordination of the comer W atom is thought to be more favorable for benzene adsorption than five- or sixfold coordinated W atoms in conventional edge surfaces. Although no benzene adsorption site was identified on such a comer site, replacement of the W atom adjacent to the W comer site by Ni creates a potential adsorption site around the W corner site. Benzene was found to adsorb with Delta E = -0.19 eV on this Ni-substituted model for the comer site of a WS2 slab",

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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 - 2008

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AB - Benzene adsorption on a model for a comer site of a WS2 slab is considered by periodic DFT calculations. Under typical hydrotreating reaction conditions a fourfold coordination of the comer W atom is thought to be more favorable for benzene adsorption than five- or sixfold coordinated W atoms in conventional edge surfaces. Although no benzene adsorption site was identified on such a comer site, replacement of the W atom adjacent to the W comer site by Ni creates a potential adsorption site around the W corner site. Benzene was found to adsorb with Delta E = -0.19 eV on this Ni-substituted model for the comer site of a WS2 slab

U2 - 10.1016/j.cattod.2007.08.015

DO - 10.1016/j.cattod.2007.08.015

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VL - 130

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EP - 182

JO - Catalysis Today

JF - Catalysis Today

IS - 1

ER -

A DFT study on benzene adsorption over a corner site of tungsten sulfides

Abstract

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