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.