Issue 2, 2007
From the journal:

Physical Chemistry Chemical Physics

Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfaces†

Ana Valcárcel,*a   Anna Clotet,a   Francesc Illasb  and  Josep M. Ricarta  

* Corresponding authors

a Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C/ Marcel·lí Domingo s/n, Tarragona, Spain
E-mail: ana.valcarcel-orti@catalyse.cnrs.fr

b Departament de Química Física i Centre de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic de Barcelona, C/ Martí i Franquès 1, Barcelona, Spain

Abstract

We have studied the adsorption properties of propyne on the Rh(111) surface by means of the generalized gradient approach of density functional theory using periodic slab models. The simulation of the vibrational spectra has permitted us to corroborate and complete the experimental band assignment and to confirm the adsorption site preference. Propyne prefers to sit on a 3-fold hollow site, with the C[triple bond, length as m-dash]C axis parallel to a Rh–Rh bond and the molecular plane tilted away from the surface normal. The comparison between the adsorption behaviour of propyne on Rh(111) and on other (111) metal surfaces allows one to provide an explanation for the different reactivity observed experimentally.

Graphical abstract: Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfaces

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Article information

DOI
https://doi.org/10.1039/B613622B
Article type
Paper
Submitted
19 Sep 2006
Accepted
10 Nov 2006
First published
21 Nov 2006

Phys. Chem. Chem. Phys., 2007,9, 311-317

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Adsorption properties and vibrational spectra of propyne adsorbed on Rh(111). Comparison with other (111) metal surfaces

A. Valcárcel, A. Clotet, F. Illas and J. M. Ricart, Phys. Chem. Chem. Phys., 2007, 9, 311 DOI: 10.1039/B613622B

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