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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Jun-2023 | /HCOO-stabilization PdMLPt(111)-(3x3)-Clean-HCOO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -287.65763138; eV | ||||
19-Jun-2023 | /HCOO-stabilization PdMLPt(111)-(3x3)-near-K-5H2O-H-CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.74535521; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-K-OH-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -339.77106987; eV | ||||
13-Apr-2023 | /hydride-formation Pd(111)-(3x3)-K-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -310.29043608; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -268.21898329; eV | ||||
13-Apr-2023 | /hydride-formation Pd(111)-(3x3)-K-OH-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -304.58149966; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -341.95880032; eV | ||||
13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-OH-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -336.15556013; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-K-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -349.60813903; eV | ||||
13-Apr-2023 | /hydride-formation Pt(111)-(3x3)-K-H-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -343.60216960; eV |
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- 333 Formate
- 333 Formic acid
- 268 Carbon dioxide
- 268 Chalcogens
- 268 Copper
- 268 Electrochemistry
- 268 Heterogeneous catalysis
- 268 Reduction
- 268 Selectivity switch
- 119 Electrochemical CO₂ reduction
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