Influence of initial oxygen coverage and magnetic moment on the NO decomposition on rhodium (111).
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 (111) 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.
Inderwildi
Oliver R
OR
Interdisciplinary Centre for Scientific Computing of the University of Heidelberg, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany. oliver.inderwildi@iwr.uni-heidelberg.de
Lebiedz
Dirk
D
Deutschmann
Olaf
O
Warnatz
Jürgen
J