Multivalent-cation-effect-CO2-H2O-reduction
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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-213
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
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Al-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -404.54757359; eV | ||
 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -406.87215781; eV | ||
 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -408.56988361; eV | ||
 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Li-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -409.80065982; eV | ||
 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -405.29503019; eV | ||
 | /CO2-protonation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -406.85705028; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Li-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -391.30901059; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -389.47387016; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -386.71315195; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -388.38374122; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -385.59104008; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -388.02242983; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Li-3H2O-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -388.18712223; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -386.27604739; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -383.72538478; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -385.22651997; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -382.47149483; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -384.92332683; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Li-3H2O-NEB-H3O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -399.51829664; eV | ||
 | /H3O-dissociation Au(111)-3sqrt3x3sqrt3-Cs-3H2O-NEB-H3O-diss | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | DFT | - | -398.44886533; eV |
Collection's Items (Sorted by in order): 1 to 20 of 1065
Discover
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
- next >
Method
- 1065 DFT
Stoichiometry
Program name
- 1065 vasp
Calculation type
Institution