Tuning the CO Dissociation Barriers by Low-Dimensional Surface Alloys

Autor(en)

Alessandro Stroppa, Florian Mittendorfer

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik

Journal

The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces)

Band

115

Seiten

21320-21323

Anzahl der Seiten

4

ISSN

1932-7447

DOI

https://doi.org/10.1021/jp207498u

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/e8b4cdc6-2648-40de-a335-4f6dcd69cf7e