On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces

Journal article
(Original article)


Publication Details

Author(s): Rösch N, Görling A, Knappe P, Lauber J
Journal: Vacuum
Publisher: Elsevier
Publication year: 1990
Volume: 41
Pages range: 150-152
ISSN: 0042-207X


Abstract


LCGTO-LDF model cluster calculations have been performed to evaluate various explanations for the reduction of the stretching frequency of CO chemisorbed at alkali-promoted transition metal surfaces. Potassium ions and point charges were used to describe electrostatic interactions and to probe direct interaction occurring at promoted surfaces. It is concluded that the alkali-induced reduction of the CO stretching frequency is caused mainly by electrostatic interaction and, to a smaller degree, by increased backdonation. No direct orbital interaction is found between coadsorbed species. An all-electron calculation of the cluster NiCOK yields a CO frequency shift of 590 cm below the gas phase value, in very good agreement with experimental results. © 1990 Pergamon Press plc.



FAU Authors / FAU Editors

Görling, Andreas Prof. Dr.
Lehrstuhl für Theoretische Chemie


How to cite

APA:
Rösch, N., Görling, A., Knappe, P., & Lauber, J. (1990). On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces. Vacuum, 41, 150-152.

MLA:
Rösch, Notker, et al. "On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces." Vacuum 41 (1990): 150-152.

BibTeX: 

Last updated on 2019-23-04 at 21:51