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Sulfate, bisulfate, and hydrogen co-adsorption on Pt(111) and Au(111)in an electrochemical environment

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Gross2020.pdf (1.121Mb)

peer-reviewed

Erstveröffentlichung
2020-07-31
Authors
Gossenberger, Florian
Juarez, Fernanda
Groß, Axel
Wissenschaftlicher Artikel


Published in
Frontiers in Chemistry ; 8 (2020). - Art.-Nr. 634. - eISSN 2296-2646
Link to original publication
https://dx.doi.org/10.3389/fchem.2020.00634
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Theoretische Chemie
Document version
published version (publisher's PDF)
Abstract
The co-adsorption of sulfate, bisulfate and hydrogen on Pt(111) and Au(111) electrodes was studied based on periodic density functional calculations with the aqueous electrolyte represented by both explicit and implicit solvent models. The influence of the electrochemical control parameters such as the electrode potential and pH was taken into account in a grand-canonical approach. Thus, phase diagrams of the stable coadsorption phases as a function of the electrochemical potential and Pourbaix diagrams have been derived which well reproduce experimental findings. We demonstrate that it is necessary to include explicit water molecules in order to determine the stable adsorbate phases as the (bi)sulfate adsorbates rows become significantly stabilized by bridging water molecules.
Publication funding
Gefördert vom Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg
Open-Access-Förderung durch die Universität Ulm
Subject headings
[LCSH]: Electrochemistry | Adsorption | Solvents | Density functionals
[Free subject headings]: Sulfate | Solvent | Density functional theory | Computational hydrogen electrode | Electrode potential
[DDC subject group]: DDC 540 / Chemistry & allied sciences
License
CC BY 4.0 International
https://creativecommons.org/licenses/by/4.0/

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DOI & citation

Please use this identifier to cite or link to this item: http://dx.doi.org/10.18725/OPARU-33857

Gossenberger, Florian; Juarez, Fernanda; Groß, Axel (2020): Sulfate, bisulfate, and hydrogen co-adsorption on Pt(111) and Au(111)in an electrochemical environment. Open Access Repositorium der Universität Ulm und Technischen Hochschule Ulm. http://dx.doi.org/10.18725/OPARU-33857
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