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  Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces

Surendralal, S., Todorova, M., & Neugebauer, J. (2021). Impact of Water Coadsorption on the Electrode Potential of H–Pt(1 1 1)-Liquid Water Interfaces. Physical Review Letters, 126(16): 166802. doi:10.1103/PhysRevLett.126.166802.

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Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces.pdf (Publisher version), 2MB
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Impact of Water Coadsorption on the Electrode Potential of H-Pt(1 1 1)-Liquid Water Interfaces.pdf
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Copyright Date:
2021
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American Physical Society

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 Creators:
Surendralal, Sudarsan1, Author              
Todorova, Mira1, Author              
Neugebauer, Jörg1, Author              
Affiliations:
1Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Chemical bonds; Density functional theory; Electrochemical electrodes; Molecular dynamics, Co-adsorption; Electrochemical conditions; Electrode potentials; Intuitive modeling; Liquid water; Molecular dynamics simulations; Upper limits; Water bonding, Phase interfaces
 Abstract: Density functional theory molecular dynamics simulations of H-covered Pt(111)-H2O interfaces reveal that, in contrast to common understanding, H2O coadsorption has a significant impact on the electrode potential of and plays a major role in determining the stability of H adsorbates under electrochemical conditions. Based on these insights, we explain the origin behind the experimentally observed upper limit of H coverage well below one monolayer and derive a chemically intuitive model for metal-water bonding that explains an unexpectedly large interaction between coadsorbed water and adsorbates. © 2021 authors.

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Language(s): eng - English
 Dates: 2021-04-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.126.166802
 Degree: -

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Project name : We thank Christoph Freysoldt and Stefan Wippermann for fruitful discussions. The authors acknowledge support from the RESOLV program by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy-EXC 2033-390677874-RESOLV and by the DFG through Project No. 405621160.
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 126 (16) Sequence Number: 166802 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1