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Simulations to Cover the Waterfront for Iron Oxide Catalysis
Hematite has been widely studied for catalytic water splitting, but the role of the interactions between catalytic sites is unknown. In this paper, we calculate the oxygen evolution reaction free energies and the surface adsorption distribution using a combination of density functional theory and Mo...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9303966/ https://www.ncbi.nlm.nih.gov/pubmed/35044706 http://dx.doi.org/10.1002/cphc.202200025 |