Quantifying Confidence in DFT-Predicted Surface Pourbaix Diagrams of Transition-Metal Electrode-Electrolyte Interfaces
Density functional theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical operating conditions while constructing the free-energy diagr...
Ausführliche Beschreibung
Bibliographische Detailangaben
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 34(2018), 41 vom: 16. Okt., Seite 12259-12269
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| 1. Verfasser: |
Vinogradova, Olga
(VerfasserIn) |
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| Weitere Verfasser: |
Krishnamurthy, Dilip,
Pande, Vikram,
Viswanathan, Venkatasubramanian |
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| Format: | Online-Aufsatz
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| Sprache: | English |
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| Veröffentlicht: |
2018
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids
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| Schlagworte: | Journal Article
Research Support, U.S. Gov't, Non-P.H.S.
Research Support, Non-U.S. Gov't |
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