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Anionic_redox_paper.pdf (4.3 MB)

Computational Framework for a Systematic Investigation of Anionic Redox Process in Li-Rich Compounds

preprint
submitted on 08.11.2019, 12:40 and posted on 20.11.2019, 02:27 by Alexander Tygesen, Jinhyun Chang, Tejs Vegge, Juan Maria García Lastra
Computational study of anionic redox processes in Li2MnO3, and newly developed methods for identifying and studying the evolution of anionic redox using density functional theory (DFT). A method for identifying localized anionic redox species is applied to a set of structures relaxed using the VASP software. A preconditioning scheme is presented to promote the formation of peroxo-like oxygen species, and study the formation and evolution of anionic redox.

Funding

In silico design of efficient materials for next generation batteries. Grant number: 10096

EC Horizon 2020, FET-OPEN project LiRichFCC. Grant no. 711792

History

Email Address of Submitting Author

alexty@dtu.dk

Institution

Technical University of Denmark

Country

Denmark

ORCID For Submitting Author

0000-0003-1677-9293

Declaration of Conflict of Interest

No conflict of interest

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