Cation-effect-CO2-reduction
CC-BY-4.0
The original dataset source can be reviewed here
This dataset derived results are published in:
Manuscript title: Absence of CO₂ electroreduction on copper, gold and silver electrodes without metal cations in solution
Journal: Nature Catalysis
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /input Li-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -3.80641099; eV | ||
 | /input Na-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -2.90125065; eV | ||
 | /input K-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -2.08812033; eV | ||
 | /input Cs-bulk | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -1.69466370; eV | ||
 | /AIMD AIMD-au-H2O-CO2-0-1000fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1424.25364991; eV | ||
 | /AIMD AIMD-au-H2O-Cs-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1402.49819078; eV | ||
 | /AIMD AIMD-au-H2O-Cs-CO2-0-1000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1424.52071052; eV | ||
 | /AIMD AIMD-au-H2O-Cs-CO2-1001-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1423.96745556; eV | ||
 | /AIMD AIMD-au-H2O-K-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1402.88006001; eV | ||
 | /AIMD AIMD-au-H2O-K-CO2-0-1000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1424.00998342; eV | ||
 | /AIMD AIMD-au-H2O-K-CO2-1001-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1424.96670862; eV | ||
 | /AIMD AIMD-au-H2O-Li-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1401.93763811; eV | ||
 | /AIMD AIMD-au-H2O-Li-CO2-0-1000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1424.83459595; eV | ||
 | /AIMD AIMD-au-H2O-Li-CO2-1001-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1425.38168874; eV | ||
 | /AIMD AIMD-au-H2O-Na-0-1710-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1401.61651308; eV | ||
 | /AIMD AIMD-au-H2O-Na-1711-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1401.81106613; eV | ||
 | /AIMD AIMD-au-H2O-Na-CO2-0-1000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1423.50164743; eV | ||
 | /AIMD AIMD-au-H2O-Na-CO2-1001-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1422.46455052; eV | ||
 | /AIMD AIMD-au-H2O-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | DFT | - | -1400.62315152; eV | ||
 | /CO2-adsorption CO₂-au-H2O-CO2-t-2902-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -1424.50320413; eV |
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