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

peer-reviewed
Erstveröffentlichung
2020-07-31Authors
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.2020.00634Faculties
Fakultät für NaturwissenschaftenInstitutions
Institut für Theoretische ChemieDocument 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
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
Metadata
Show full item recordDOI & 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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