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Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces
Aalto University, Finland.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
Surface Science Research Centre, University of Liverpool, UK.
2012 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 14, no 16, 5849-5854 p.Article in journal (Refereed) Published
Abstract [en]

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).

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2012. Vol. 14, no 16, 5849-5854 p.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-76869DOI: 10.1039/c2cp24064eISI: 000302062200059OAI: diva2:517198

funding agencies|Academy of Finland| 115221 |Swedish Research Council (VR)||

Available from: 2012-04-22 Created: 2012-04-22 Last updated: 2013-02-08

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