title: Water adsorption on bimetallic PtRu/Pt(111) surface alloys.
abstract: 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, asab initiomolecular dynamics simulations show.
authors.affiliation: Australian Institute for Bioengineering and Nanotechnology , The University of Queensland , St Lucia, Queensland 4072, Australia.
authors.forename: Julia M
authors.initials: JM
authors.lastname: Fischer
authors.affiliation: Institute of Theoretical Chemistry , Ulm University , 89069 Ulm, Germany.
authors.forename: David
authors.initials: D
authors.lastname: Mahlberg
authors.affiliation: Institute of Theoretical Chemistry , Ulm University , 89069 Ulm, Germany.
authors.forename: Tanglaw
authors.initials: T
authors.lastname: Roman
authors.affiliation: Institute of Theoretical Chemistry , Ulm University , 89069 Ulm, Germany.
authors.forename: Axel
authors.identifier: 0000-0003-4037-7331
authors.initials: A
authors.lastname: Groß
keywords: bimetallic surface alloys; density functional theory calculations; water