CO adsorption on the reduced RuO2(110) surface: Energetics and structure

Seitsonen, A. P.; Kim, Y. D.; Knapp, M.; Wendt, S.; Over, H.

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

CO adsorption on the reduced RuO₂(110) surface: Energetics and structure

MPS-Authors

/persons/resource/persons280510

Seitsonen, A. P.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

/persons/resource/persons280363

Over, H.
Former Scientific Facilities, Max Planck Institute for Solid State Research, Max Planck Society;
Miscellaneous, Max Planck Institute for Solid State Research, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Seitsonen, A. P., Kim, Y. D., Knapp, M., Wendt, S., & Over, H. (2002). CO adsorption on the reduced RuO₂(110) surface: Energetics and structure. Physical Review B, 65(3): 035413.

Cite as: https://hdl.handle.net/21.11116/0000-000E-EB1F-8

Abstract

The adsorption sites of CO on the reduced RuO2(110) surface
were determined by employing the techniques of density-
functional theory calculations and quantitative low-energy
electron diffraction. On the mildly reduced RuO2(110) surface,
where the bridging oxygens are removed, twofold (2f)
undercoordinated Ru atoms [2f- coordinatively unsaturated site
(cus) Ru] are exposed. On this surface, the CO molecules
initially adsorb above these 2f-cus Ru atoms in symmetric
bridge positions. The CO coordinated 2f-cus Ru atoms are drawn
towards the CO molecule by 0.2 Angstrom. With increasing CO
coverage, the CO adsorption site changes from the symmetric to
the asymmetric bridge position. When all 2f-cus Ru atoms have
been capped by bridging CO molecules, the 1f-cus Ru atoms are
also progressively occupied by on-top CO. For comparison, on
the stoichiometric RuO2(110) surface, CO molecules adsorb
exclusively on top of the onefold coordinatively unsaturated Ru
atoms (1f-cus Ru) at temperatures below 200 K. The energetics
of the CO adsorption on the reduced RuO2(110) surface compares
favorably with the corresponding thermal-desorption spectrum.