Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment
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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2020-07-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/article/10.3389/fchem.2020.00634/full |
| _version_ | 1828392360117010432 |
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| author | Florian Gossenberger Fernanda Juarez Axel Groß |
| author_facet | Florian Gossenberger Fernanda Juarez Axel Groß |
| author_sort | Florian Gossenberger |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-10T07:18:29Z |
| format | Article |
| id | doaj.art-d11739d2f48d4288999ac03eff47ebc1 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-12-10T07:18:29Z |
| publishDate | 2020-07-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-d11739d2f48d4288999ac03eff47ebc12022-12-22T01:57:53ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462020-07-01810.3389/fchem.2020.00634564113Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical EnvironmentFlorian GossenbergerFernanda JuarezAxel GroßThe 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.https://www.frontiersin.org/article/10.3389/fchem.2020.00634/fullelectrochemistryadsorptionsulfatesolventdensity functional theorycomputational hydrogen electrode |
| spellingShingle | Florian Gossenberger Fernanda Juarez Axel Groß Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment Frontiers in Chemistry electrochemistry adsorption sulfate solvent density functional theory computational hydrogen electrode |
| title | Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment |
| title_full | Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment |
| title_fullStr | Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment |
| title_full_unstemmed | Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment |
| title_short | Sulfate, Bisulfate, and Hydrogen Co-adsorption on Pt(111) and Au(111) in an Electrochemical Environment |
| title_sort | sulfate bisulfate and hydrogen co adsorption on pt 111 and au 111 in an electrochemical environment |
| topic | electrochemistry adsorption sulfate solvent density functional theory computational hydrogen electrode |
| url | https://www.frontiersin.org/article/10.3389/fchem.2020.00634/full |
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