Influence of Step and Island Edges on Local Adsorption Properties: Hydrogen Adsorption on Pt Monolayer Island Modified Ru(0001) Electrodes

The influence of steps and island edges on the local electronic structure of a (bi-)metallic single crystalline electrode surface and on the local, site-specific adsorption energy of adsorbed species, the so-called structural effects, was studied by periodic density functional theory based calculati...

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Bibliographic Details
Published in:Electrocatalysis 2017-11, Vol.8 (6), p.530-539
Main Authors: Sakong, Sung, Fischer, Julia M., Mahlberg, David, Behm, R. Jürgen, Groß, Axel
Format: Article
Language:English
Subjects:
Adsorption
Catalysis
Chemistry
Chemistry and Materials Science
Electrochemistry
Electrodes
Electronic structure
Energy Systems
Hydrogen
Mathematical analysis
Original Article
Physical Chemistry
Platinum
Ruthenium
Stepped
Surface chemistry
Water chemistry
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Summary:The influence of steps and island edges on the local electronic structure of a (bi-)metallic single crystalline electrode surface and on the local, site-specific adsorption energy of adsorbed species, the so-called structural effects, was studied by periodic density functional theory based calculations, focusing on longer-range effects. Using hydrogen adsorption energies as a local probe, calculations were performed both for partly Pt monolayer covered planar Ru(0001) surfaces and for a stepped Ru( 10 19 ) surface decorated with a row of Pt atoms. The calculations demonstrate that the steps/island edges affect not only the nearest neighbor adsorption sites but also more distant ones with the extent depending on the particular structure. This longer-range effect is in excellent agreement with recent temperature-programmed desorption and spectroscopy experiments (Hartmann et al. Phys. Chem. Chem. Phys. 14 , 10919, 2012 ). For the interaction of water molecules with partly Pt monolayer covered Ru(0001), similar trends as in the hydrogen adsorption have been found. In addition, hydrogen adsorption energies as a function of coverage have been used to derive the hydrogen coverage as a function of the electrode potential, exhibiting a broad range of stable hydrogen adsorption structures. Graphical Abstract Local adsorption properties of Pt monolayer island modified Ru(0001) electrodes are studied by first-principles calculations
ISSN:1868-2529
1868-5994
DOI:10.1007/s12678-017-0354-1