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A Computational Study on Halogen/Halide Redox Mediators and Their Role in (1)O(2) Release in Aprotic Li–O(2) Batteries
[Image: see text] We present a computational study on the redox reactions of small clusters of Li superoxide and peroxide in the presence of halogen/halide redox mediators. The study is based on DFT calculations with a double hybrid functional and an implicit solvent model. It shows that iodine is l...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10641837/ https://www.ncbi.nlm.nih.gov/pubmed/37885210 http://dx.doi.org/10.1021/acs.jpca.3c05246 |