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Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-1-213
This dataset derived results are published in:
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
View as
- ROOT
- AIMD
- CO2-activation
- CO2-protonation
- H3O-dissociation
- bulk
- cation-accumulation
- water-dissociation
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Subject
- 1065 Ab initio calculations
- 1065 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Cation
- 1065 Electrochemical CO₂ reduction
- 1065 Electrochemical H₂O reduction
- 1065 Explicit solvation
- 1065 Gold
- 1065 Hubbard
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Program name
- 1065 vasp
Calculation type
Method
- 1065 DFT