Equilibrium coverage of halides on metal electrodes

Florian Gossenberger; Tanglaw Roman; Axel Groß

doi:10.1016/j.susc.2014.01.021

Equilibrium coverage of halides on metal electrodes

Florian Gossenberger, Tanglaw Roman, Axel Groß

Research output: Contribution to journal › Article › peer-review

69 Citations (Scopus)

Abstract

The adsorption of halides on Cu(111) and Pt(111) has been studied using periodic density functional theory calculations. The equilibrium coverage of the halides as a function of the electrode potential was determined using a thermodynamic approach in which the electrochemical environment is not explicitly taken into account. For all considered systems, halide coverages between 1/3 and 3/8 should be stable over a wide potential range. Although some quantitative discrepancies with experiment are obtained, the qualitative trends derived from the calculations are consistent with experimental observations. The reasons for the remaining discrepancies with the experiment are discussed.

Original language	English
Pages (from-to)	17-22
Number of pages	6
Journal	Surface Science
Volume	631
DOIs	https://doi.org/10.1016/j.susc.2014.01.021
Publication status	Published - Jan 2015
Externally published	Yes

Bibliographical note

Funding Information:
This research has been supported by the German Science Foundation (DFG) through the research unit FOR 1376 (DFG contract GR 1503/21-1 ) and by the Baden–Württemberg Foundation within the Network of Excellence Functional Nanostructures. Computer time has been provided by the BW-Grid of the federal state of Baden–Württemberg and by a computer cluster financed through the stimulus program “Electrochemistry for Electromobility” of the German Ministry of Education and Science (BMBF) . Useful discussions with Jan Rossmeisl and Wolfgang Schmickler are gratefully acknowledged.

Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.

Keywords

Coverage
Density functional theory
Electrochemistry
Halide adsorption

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10.1016/j.susc.2014.01.021Licence: In Copyright

Cite this

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abstract = "The adsorption of halides on Cu(111) and Pt(111) has been studied using periodic density functional theory calculations. The equilibrium coverage of the halides as a function of the electrode potential was determined using a thermodynamic approach in which the electrochemical environment is not explicitly taken into account. For all considered systems, halide coverages between 1/3 and 3/8 should be stable over a wide potential range. Although some quantitative discrepancies with experiment are obtained, the qualitative trends derived from the calculations are consistent with experimental observations. The reasons for the remaining discrepancies with the experiment are discussed.",

keywords = "Coverage, Density functional theory, Electrochemistry, Halide adsorption",

author = "Florian Gossenberger and Tanglaw Roman and Axel Gro{\ss}",

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doi = "10.1016/j.susc.2014.01.021",

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AU - Gossenberger, Florian

AU - Roman, Tanglaw

AU - Groß, Axel

N1 - Funding Information: This research has been supported by the German Science Foundation (DFG) through the research unit FOR 1376 (DFG contract GR 1503/21-1 ) and by the Baden–Württemberg Foundation within the Network of Excellence Functional Nanostructures. Computer time has been provided by the BW-Grid of the federal state of Baden–Württemberg and by a computer cluster financed through the stimulus program “Electrochemistry for Electromobility” of the German Ministry of Education and Science (BMBF) . Useful discussions with Jan Rossmeisl and Wolfgang Schmickler are gratefully acknowledged. Publisher Copyright: © 2014 Elsevier B.V. All rights reserved.

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N2 - The adsorption of halides on Cu(111) and Pt(111) has been studied using periodic density functional theory calculations. The equilibrium coverage of the halides as a function of the electrode potential was determined using a thermodynamic approach in which the electrochemical environment is not explicitly taken into account. For all considered systems, halide coverages between 1/3 and 3/8 should be stable over a wide potential range. Although some quantitative discrepancies with experiment are obtained, the qualitative trends derived from the calculations are consistent with experimental observations. The reasons for the remaining discrepancies with the experiment are discussed.

AB - The adsorption of halides on Cu(111) and Pt(111) has been studied using periodic density functional theory calculations. The equilibrium coverage of the halides as a function of the electrode potential was determined using a thermodynamic approach in which the electrochemical environment is not explicitly taken into account. For all considered systems, halide coverages between 1/3 and 3/8 should be stable over a wide potential range. Although some quantitative discrepancies with experiment are obtained, the qualitative trends derived from the calculations are consistent with experimental observations. The reasons for the remaining discrepancies with the experiment are discussed.

KW - Coverage

KW - Density functional theory

KW - Electrochemistry

KW - Halide adsorption

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DO - 10.1016/j.susc.2014.01.021

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SN - 0039-6028

VL - 631

SP - 17

EP - 22

JO - Surface Science

JF - Surface Science

ER -

Equilibrium coverage of halides on metal electrodes

Abstract

Bibliographical note

Keywords

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