Rational material design of chemically inert oxide anode coating layers for lithium metal and all-solid-state batteries

Abstract

While many coating materials have been explored to address the compatibility issues between Li anodes and solid-state electrolytes, a fully tailored material has yet to be suggested. Herein, we systematically evaluated potential coating candidate material properties to establish effective guidelines for functional battery material discovery. By performing high-throughput screening with various methodologies, we identified promising coating candidates such as LiTbO₂, and LiDyO₂, which exhibit inhibition of Li dendrite growth, non-reactivity, lithiophilicity, and sufficient ionic conductivity. Additionally, instead of directly synthesizing the coating layer from commercialized binary precursors, we experimentally induced the coating layers LiTbO₂ and LiDyO₂ from the binaries within the cell and validated their potential as coatings. Our findings provide a systematic framework for discovering and developing new materials to enhance the performance, safety, and commercial viability of all solid-state batteries.