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A DFT study on benzene adsorption over a corner site of tungsten sulfides
- Source :
-
Catalysis Today . Jan2008, Vol. 130 Issue 1, p178-182. 5p. - Publication Year :
- 2008
-
Abstract
- Abstract: Benzene adsorption on a model for a corner site of a WS2 slab is considered by periodic DFT calculations. Under typical hydrotreating reaction conditions a fourfold coordination of the corner 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 corner site, replacement of the W atom adjacent to the W corner site by Ni creates a potential adsorption site around the W corner site. Benzene was found to adsorb with ΔE =−0.19eV on this Ni-substituted model for the corner site of a WS2 slab. [Copyright &y& Elsevier]
- Subjects :
- *AROMATIC compounds
*SURFACE chemistry
*BENZENE
*TUNGSTEN
Subjects
Details
- Language :
- English
- ISSN :
- 09205861
- Volume :
- 130
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Catalysis Today
- Publication Type :
- Academic Journal
- Accession number :
- 28080810
- Full Text :
- https://doi.org/10.1016/j.cattod.2007.08.015