Abstract
Anionic redox processes play a key role in determining the accessible capacity and cycle life of Li-rich cathode materials for batteries. We present a framework for investigating the anionic redox processes based on data readily available from standard DFT calculations. Our recipe includes a method of classifying different anionic species, counting the number of species present in the structure and a preconditioning scheme to promote anionic redox. The method is applied to a set of LixMnO3 (1 ≤ x ≤2) structures, with cationic disorder, to identify the evolution of anionic redox processes during cycling. Additionally, we investigate how different choices of exchange-correlation functionals affect the formation of anionic redox species. The preconditioning of the structures is shown to promote the formation of peroxo-like species. Furthermore, the choice of exchange-correlation functional has a large impact on the type of anionic redox species present, and thus care must be taken when considering localization in anionic species.
Original language | English |
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Article number | 65 |
Journal | n p j Computational Materials |
Volume | 6 |
Issue number | 1 |
Number of pages | 9 |
ISSN | 2057-3960 |
DOIs | |
Publication status | Published - 2020 |
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Data for "Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-rich Compounds"
Tygesen, A. S. (Creator), Technical University of Denmark, 2019
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