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

Alexander Tygesen; Jinhyun Chang; Tejs Vegge; Juan Maria García Lastra

doi:10.26434/chemrxiv.10272647.v1

Theoretical and Computational Chemistry

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

20 November 2019, Version 1

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This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

Anionic Redox

DFT Calculations

Battery Electrode Materials

Density Functional Theory

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Now Published

Computational framework for a systematic investigation of anionic redox process in Li-rich compounds

Alexander Sougaard Tygesen, Jin Hyun Chang, Tejs Vegge, Juan Maria García-Lastra journal article

npj Computational Materials , Volume 6, Issue 1

Online publication date: May 29, 2020

Version History

Nov 20, 2019 Version 1

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The content is available under CC BY NC ND 4.0

DOI

10.26434/chemrxiv.10272647.v1

Funding

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

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

Author’s competing interest statement

No conflict of interest

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

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Abstract

Keywords

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Now Published

Version History

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DOI

Funding

Author’s competing interest statement

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