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Manuscript title: The Role of Cation Acidity on the Competition between Hydrogen Evolution and CO2 Reduction on Gold Electrodes
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.1c10171
Metadata:
| Title: | /AIMD Au(111)-3sqrt3x3sqrt3-Cs-CO2-AIMD-it-2 |
| Authors: | Dattila, Federico |
| Keywords: | Gold Alkali cation Nudged elastic band Bivalent cation Electrochemical H₂O reduction Hubbard Trivalent cation Cation Ab initio molecular dynamics Explicit solvation Hydrogen evolution Water molecules Electrochemical CO₂ reduction Ab initio calculations NEB |
| Issue Date: | 29-Sep-2021 |
| Publisher: | Institute of Chemical Research of Catalonia |
| Description: | Ab initio molecular dynamics simulation (iteration 2) for the Au(111) 3sqrt3x3sqrt3 system with 2 Cs cations and 1 adsorbed CO2. |
| URI: | https://iochem-bd.iciq.es/browse/handle/100/32160 |
| Appears in Collections: | Multivalent-cation-effect-CO2-H2O-reduction - DOI: 10.19061/iochem-bd-1-213 |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/32160
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