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- W3196248889 abstract "Description of redox reactions is critically important for understanding and rational design of materials for electrochemical technologies including metal-ion batteries, catalytic surfaces, or redox-flow cells. Most of these technologies utilize redox-active transition metal compounds due to their rich chemistry and their beneficial physical and chemical properties for these types of applications. A century since its introduction, the concept of formal oxidation states (FOS) is still widely used for rationalization of the mechanisms of redox reactions, but there exists a well-documented discrepancy between FOS and the electron density-derived charge states of transition metal ions in their bulk and molecular compounds. We summarize our findings and those of others which suggest that density-driven descriptors are in certain cases better suited to characterize the mechanism of redox reactions, especially when anion redox is involved, which is the blind spot of the FOS ansatz." @default.
- W3196248889 created "2021-08-30" @default.
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- W3196248889 date "2021-08-23" @default.
- W3196248889 modified "2023-09-24" @default.
- W3196248889 title "Density-based Descriptors of Redox Reactions Involving Transition Metal Compounds as a Reality-anchored Framework: A Perspective" @default.
- W3196248889 doi "https://doi.org/10.20944/preprints202108.0429.v1" @default.
- W3196248889 hasPublicationYear "2021" @default.
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