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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 NiAl(100)-p(3x3)-Al-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -347.81875224; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -343.87800474; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.47767007; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.88551173; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -372.70336520; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.72324296; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.10152762; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -373.95414977; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -361.05417543; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -348.22881705; 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