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

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

8 Citaten (Scopus)

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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 ¿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.

Originele taal-2	Engels
Pagina's (van-tot)	175-180
Tijdschrift	Topics in Catalysis
Volume	45
Nummer van het tijdschrift	1-4
DOI's	https://doi.org/10.1007/s11244-007-0261-4
Status	Gepubliceerd - 2007

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10.1007/s11244-007-0261-4

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

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