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Structure of water layers on hydrogen-covered Pt electrodes

Paper ID Volume ID Publish Year Pages File Format Full-Text
55012 47036 2013 8 PDF Available
Title
Structure of water layers on hydrogen-covered Pt electrodes
Abstract

The structure of water layers above hydrogen-covered Pt(1 1 1) surfaces at room temperature has been studied by ab initio molecular dynamics simulations based on periodic density functional theory calculations. Fully hydrogen-covered Pt(1 1 1) with additionally either a hydrogen vacancy or another hydrogen adatom have been considered. The resulting structures have been analyzed in detail as a function of the hydrogen coverage. In particular, the thermal disorder in the water layer is examined in terms of deviations from the ice lattice, orientational inhomogeneity within a water bilayer, as well as the onset of proton transfer. On hydrogen-covered Pt(1 1 1), the water layer is located at a much larger distance from the Pt atoms than on the pure metal surfaces. Surprisingly, the more weakly bound water layer on the hydrogen-covered Pt(1 1 1) electrode exhibits a greater order than the water layer on clean Pt(1 1 1) which is attributed to the stronger water–water interaction above hydrogen-covered Pt(1 1 1). The relevance of our findings for the understanding of electrochemical electrode/water interfaces is discussed.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (284 K)Download as PowerPoint slideHighlights► Ab initio molecular dynamics simulations of water layers on Pt(1 1 1) at room temperature have been performed. ► Both clean and hydrogen-covered Pt(1 1 1) has been considered. ► Water layers above hydrogen-covered Pt(1 1 1) are further away from the Pt atoms. ► Surprisingly, the order in the water layers on the H-covered Pt(1 1 1) is greater due to stronger water–water interaction.

Keywords
Computer simulations; Density functional theory calculations; Molecular dynamics; Hydrogen; Water; Platinum; Low index single crystal surface
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 202, 15 March 2013, Pages 183–190
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us