Water adsorption on bimetallic PtRu/Pt(111) surface alloys

Julia M. Fischer, David Mahlberg, Tanglaw Roman, Axel Groß

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)


The adsorption of water on bimetallic PtRu/Pt(111) surface alloys has been studied based on periodic density functional theory calculations including dispersion corrections. The Ru atoms of the PtRu surface alloy interact more strongly with water than Pt atoms, as far as both single water molecules and ice-like hexagonal structures are concerned. Within the surface alloy layer, the lateral ligand effect reducing the local reactivity of the surface atoms with increasing Ru content is more dominant than the opposing geometric effect due to the tensile strain. The structural preference for the Ru atoms also prevails at room temperature, as ab initio molecular dynamics simulations show.

Original languageEnglish
Article number20160618
Number of pages10
JournalProceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Issue number2194
Publication statusPublished - Oct 2016
Externally publishedYes


  • bimetallic surface alloys
  • density functional theory calculations
  • water
  • metal
  • atoms


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