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

Fischer, Julia M, Mahlberg, David, Roman, Tanglaw and Groß, Axel (2016) Water adsorption on bimetallic PtRu/Pt(111) surface alloys. Proceedings. Mathematical, physical, and engineering sciences, 472 2194: 20160618. doi:10.1098/rspa.2016.0618


Author Fischer, Julia M
Mahlberg, David
Roman, Tanglaw
Groß, Axel
Title Water adsorption on bimetallic PtRu/Pt(111) surface alloys
Journal name Proceedings. Mathematical, physical, and engineering sciences   Check publisher's open access policy
ISSN 1364-5021
Publication date 2016-10-01
Sub-type Article (original research)
DOI 10.1098/rspa.2016.0618
Open Access Status Not yet assessed
Volume 472
Issue 2194
Start page 20160618
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, as ab initio molecular dynamics simulations show.
Formatted 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, as ab initio molecular dynamics simulations show.
Keyword bimetallic surface alloys
density functional theory calculations
water
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
 
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Created: Sat, 03 Dec 2016, 02:26:18 EST by Julia Fischer on behalf of School of Chemistry & Molecular Biosciences