Issue 21, 2002
From the journal:

Physical Chemistry Chemical Physics

A density functional study of the adsorption of CO on Rh(111)

D. Curulla,a   R. Linke,a   A. Clotet,b   J. M. Ricart*b  and  J. W. Niemantsverdriet*a  

* Corresponding authors

a Schuit Institute of Catalysis, Technische Universiteit Eindhoven, P.O. Box 513, Eindhoven, MB, The Netherlands
E-mail: j.w.niemantsverdriet@tue.nl
Fax: +31-40-247-3481

b Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Plaça Imperial Tàrraco n.1, Tarragona, Spain
E-mail: ricart@quimica.urv.es
Fax: +34-977-559-563

Abstract

Adsorption of CO on Rh{111} has been studied by means of density functional calculations within the cluster model approach. Optimized structures and C–O stretching frequencies appear to be in good agreement with experiment and they permit the confirmation of the structural model suggested by Beutler et al. (A. Beutler, E. Lundgren, R. Nyholm, J. N. Andersen, B. Setlik and D. Heskett, Surf. Sci., 1997, 371, 381, A. Beutler, E. Lundgren, R. Nyholm, J. N. Andersen, B. Setlik and D. Heskett, Surf. Sci., 1998, 396, 117) using HRCLS. Vibrational frequency shift dependence on surface coverage has been analyzed in terms of dipole–dipole coupling and chemical effects. Furthermore, we discuss a third mechanism that is likely to be responsible for the shift to higher frequencies at high coverage regimes.

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Article information

DOI
https://doi.org/10.1039/B206692K
Article type
Paper
Submitted
09 Jul 2002
Accepted
16 Sep 2002
First published
03 Oct 2002

Phys. Chem. Chem. Phys., 2002,4, 5372-5376

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A density functional study of the adsorption of CO on Rh(111)

D. Curulla, R. Linke, A. Clotet, J. M. Ricart and J. W. Niemantsverdriet, Phys. Chem. Chem. Phys., 2002, 4, 5372 DOI: 10.1039/B206692K

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