Theoretical and Computational Chemistry

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

Alexander Tygesen Technical University of Denmark
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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.

Content

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