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Li+ conducting protective cathode coating_ChemRxiv.pdf (5.09 MB)

Lithium Ion Conduction in Cathode Coating Materials from On-the-Fly Machine Learning

submitted on 07.11.2019 and posted on 15.11.2019 by Chuhong Wang, Koutarou Aoyagi, Pandu Wisesa, Tim Mueller
Cathode coatings have the potential to significantly improve the performance of solid-state lithium-ion batteries, but computationally identifying materials with suitable ionic conductivity can be challenging. We demonstrate how this problem can be resolved using on-the-fly machine learning, and we validate our approach against experimental data. Based on a screen for high electrochemical stability, low interfacial reactivity and viable lithium ion conduction, we suggest two promising coating materials Li₃Sc₂(PO₄)₃ and Li₃B₇O₁₂. Li₃B₇O₁₂ to our knowledge has not been studied as an ionic conductor and is predicted to have high interfacial stability for a variety of leading electrolyte/cathode material combinations. The workflow we present accelerates the discovery of fast-to-intermediate ionic conductors and can readily be generalized to other types of materials.


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Johns Hopkins University


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

There are no conflicts to declare.