A computational view on the thermochemical and electrochemical stability of ruthenium oxides
Accurately predicting the thermochemistry of Ru oxides is key to anticipating their electrochemical stability. With a simple approach, we detect, correct and explain the large and systematic DFT errors of Ru oxides and construct Pourbaix diagrams.
Authors
- Federico Calle‐Vallejo (ORCID: https://orcid.org/0000-0001-5147-8635)
- Iratxe Aguado-Ruiz
Institutions
- Ikerbasque (ES)
- European Theoretical Spectroscopy Facility (BE)
- Universitat de Barcelona (ES)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d4ta09213a
- Citations
- 5
- Primary Topic
- Thermal and Kinetic Analysis
- Type
- article
- Field-Weighted Citation Impact
- 2.59
Funders
- Eusko Jaurlaritza
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek
- Fundación Bancaria Caixa d'Estalvis i Pensions de Barcelona
- Agencia Estatal de Investigación
- European Social Fund