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Computational study of the adsorption and dissociation of phenol on Pt and Rh surfaces

M. L. Honkela ; J. Bjork ; Mats Persson (Institutionen för teknisk fysik, Material- och ytteori)
Physical Chemistry Chemical Physics (1463-9076). Vol. 14 (2012), 16, p. 5849-5854.
[Artikel, refereegranskad vetenskaplig]

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).

Nyckelord: finding saddle-points, augmented-wave method, minimum energy paths, elastic band method, hydrodeoxygenation, pyrolysis, metals

Denna post skapades 2012-05-16.
CPL Pubid: 157646


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