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Electronic photodissociation spectroscopy of Au4+ . Arn,n = 0-4: Experiment and theory

Schweizer, Alexia; Weber, J. Mathias; Gilb, Stefan; Schneider, Holger; Schooss, Detlef; Kappes, Manfred M.

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.

Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Zeitschriftenaufsatz
Jahr 2003
Sprache Englisch
Identifikator DOI: 10.1063/1.1590752
ISSN: 0021-9606
KITopen ID: 1000004495
Erschienen in Journal of Chemical Physics
Band 119
Heft 7
Seiten 3699-3710
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