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Activation of Molecular O(2) on CoFe(2)O(4) (001) Surfaces: An Embedded Cluster Study
Dioxygen activation pathways on the (001) surfaces of cobalt ferrite, CoFe(2)O(4), were investigated computationally using density functional theory and the hybrid Perdew‐Burke‐Ernzerhof exchange‐correlation functional (PBE0) within the periodic electrostatic embedded cluster model. We considered tw...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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John Wiley and Sons Inc.
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9299649/ https://www.ncbi.nlm.nih.gov/pubmed/34668611 http://dx.doi.org/10.1002/chem.202102784 |