Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001)

Pepa Cabrera-Sanfelix, Andrés Arnau, Aitor Mugarza, Tomoko K. Shimizu, Miquel Salmeron, Daniel Sánchez-Portal

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


Using density-functional theory we found that, depending on coverage, coadsorbed oxygen can act both as a promoter and as an inhibitor of the dissociation of water on Ru(0001), the transition between these two behaviors occurring at ∼0.2 ML. The key factor that determines this transition is the adsorption energy of the reaction products, OH in particular. The chemistry of this coadsorbed system is dictated by the effective coordination of the Ru atoms that participate in the bonding of the different species. In particular, we observed that a low coverage of oxygen increases the adsorption energy of the OH fraction on the Ru surface. This surprising extra stabilization of the OH with the coadsorption of oxygen can be understood in the context of the metallic bonding and could well correspond to a general trend for the coadsorption of electronegative species on metallic surfaces.

Original languageEnglish
Article number155438
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
Publication statusPublished - 2008 Oct 30
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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