Publications in Scientific Journals:
A. Stroppa, F. Mittendorfer:
"Tuning the CO Dissociation Barriers by Low-Dimensional Surface Alloys";
Journal of Physical Chemistry C,
We explored the possibility of engineering the reactivity of a
stepped rhodium surface for dissociation of carbon monoxide with the help of
density functional theory calculations. Our results indicate that decorating the
Rh step edges with late transition metals allows one to tune the local reaction
barrier for nearly 2.5 eV. In the case of Ir@Rh(533), we predict at the same
time a weaker adsorption in the final state and a lower dissociation barrier,
which might help to overcome the poisoning problem in a realistic application.
Created from the Publication Database of the Vienna University of Technology.