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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -329.99991721; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -334.07970450; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -333.36137669; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -330.14782041; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -318.23091709; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -305.98827984; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -302.35615110; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -333.45490926; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -334.61790278; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -330.15898554; eV |
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Subject
- 2019 Electrochemical CO₂ reduction
- 1495 Alkali cation
- 1326 Gold
- 1325 Cation
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
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Method
- 2449 DFT