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Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces
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- Honkela, M. L. (author)
- Aalto-Yliopisto,Aalto University,University of Liverpool,Aalto University, Finland
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- Björk, Jonas (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Persson, Mats, 1954 (author)
- Chalmers tekniska högskola,Chalmers University of Technology,Surface Science Research Centre, University of Liverpool, UK
- (creator_code:org_t)
- Royal Society of Chemistry (RSC), 2012
- 2012
- English.
- In: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 14:16, s. 5849-5854
- Journal article (peer-reviewed)
Abstract
Subject headings
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- The adsorption of phenol on flat and stepped Pt and Rh surfaces and the dissociation of hydrogen from the hydroxyl group of phenol on Pt(111) and Rh(111) were studied by density functional calculations. On both Pt(111) and Rh(111), phenol adsorbs with the aromatic ring parallel to the surface and the hydroxyl group tilted away from the surface. Furthermore, adsorption on stepped surfaces was concluded to be unfavourable compared to the (111) surfaces due to the repulsion of the hydroxyl group from the step edges. Transition state calculations revealed that the reaction barriers, associated with the dissociation of phenol into phenoxy, are almost identical on Pt and Rh. Furthermore, the oxygen in the dissociated phenol is strongly attracted by Rh(111), while it is repelled by Pt(111).
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- finding saddle-points
- minimum energy paths
- metals
- pyrolysis
- elastic band method
- augmented-wave method
- hydrodeoxygenation
Publication and Content Type
- art (subject category)
- ref (subject category)
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