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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 12-Oct-2022 | pt6o11_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -874.24630665; eV | |||
![]() | 12-Oct-2022 | pt3o3_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -812.36139089; eV | |||
![]() | 12-Oct-2022 | pt3o2_supported_PW91 | Bruix, Albert | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -807.00688707; eV |
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Subject
- 170 CeO2
- 170 ceria
- 170 Pt
- 110 CO
- 110 electron transfer
- 110 electronic metal-support interact...
- 110 H2O
- 110 metal-support interactions
- 110 nanostructured catalysts
- 110 polarons
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Method
- 233 DFT