Path ahead: Tackling the Challenge of Computationally Estimating Lithium Diffusion in Cathode Materials
Laura Bonometti,
Loredana E. Daga,
Riccardo Rocca
et al.
Abstract:In the roadmap toward designing new and improved materials for Lithium ion batteries, the ability to estimate the diffusion coefficient of Li atoms in electrodes, and eventually solid-state electrolytes, is key. Nevertheless, as of today, accurate prediction through computational tools remains challenging. Its experimental measurement does not appear to be much easier. In this work, we devise a computational protocol for the determination of the Li-migration energy barrier and diffusion coefficient, focusing o… Show more
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