Density functional theory (DFT) studies were performed to investigate
the influence of coadsorbates on the nitrogen oxide dissociation
on the vicinal rhodium(311) surface. This study amplifies
prior studies on the dissociation of oxygen and nitrogen oxide on
the (111) facet of rhodium. The influence of coadsorbates on the
kinetic parameters and thermochemistry of the NO dissociation
on Rh(311) was studied. In addition, the activation energy and
thermochemistry of this reaction were determined as a function
of oxygen preoccupation/initial coverage. Steric and electronic effects
and their influence on the dissociation reaction were examined.
The results are discussed in the face of an NOx dissociation
catalyst system proposed by Nakatsuji.