Theoretical and Computational Chemistry

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

Alexander Tygesen Technical University of Denmark


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.


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