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Electronic photodissociation spectroscopy of Aun-.Xe(n=7-11) versus TDDFT prediction

Gilb, Stefan 1; Jacobsen, Kerstin 1; Schooss, Detlef ORCID iD icon 1; Furche, Fillip 1; Ahlrichs, Reinhart 1; Kappes, Manfred M. 1
1 Universität Karlsruhe (TH)

Abstract:

In this study, density functional theory calculations were performed to investigate the influence of
oxygen preoccupation on the nitrogen oxide decomposition on rhodium. Besides gauging the
coverage dependence of the adsorption energy of NO on the s111d rhodium facet, the influence of
the initial oxygen coverage on the kinetics and thermodynamics of the nitrogen oxide decomposition
reaction was also studied. The results are discussed with respect to a novel NOx decomposition
catalyst. Furthermore, the influence of spin effects on the adsorption geometry as well as the
adsorption energy is examined. It will be addressed why spin effects only have a minor influence on
the behavior of NO on a rhodium surface. © 2005 American Institute of Physics.


Originalveröffentlichung
DOI: 10.1063/1.1778385
Scopus
Zitationen: 69
Web of Science
Zitationen: 69
Dimensions
Zitationen: 81
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2004
Sprache Englisch
Identifikator ISSN: 0021-9606
KITopen-ID: 1000004519
Erschienen in Journal of Chemical Physics
Verlag American Institute of Physics (AIP)
Band 121
Heft 10
Seiten 4619-4627
Nachgewiesen in Scopus
Dimensions
Web of Science
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