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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: | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1421-fs |
| 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: | 28-Sep-2021 |
| Publisher: | Institute of Chemical Research of Catalonia |
| Description: | DFT energy reference for the Au(111) 3sqrt3x3sqrt3 system for Ba cation 1 for ab initio molecular dynamics time step 1421 fs. |
| URI: | https://iochem-bd.iciq.es/browse/handle/100/31876 |
| Appears in Collections: | Multivalent-cation-effect-CO2-H2O-reduction - DOI: 10.19061/iochem-bd-1-213 |
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