Computational Design of Cathode Coating Materials for All-Solid-State Lithium-Ion Batteries 2021-01-0758

All-solid-state lithium (Li)-ion batteries have attracted significant interest for their enhanced energy density compared with conventional batteries employing an organic liquid electrolyte. However, the interfacial impedance and reaction between electrodes and the electrolyte can hinder the transport of Li-ions, thus degrading the battery performance. This paper presents a systematic screening method to identify coatings to reduce impedance and maintain interface stability during battery operation. Promising coating materials are rapidly selected by evaluating properties for ideal coating materials from computational databases containing a vast collection of Li compounds. Finally, a few candidates are discovered and their battery performances are tested. This approach is demonstrated to be an efficient way to predict and evaluate functional coatings for a high performance all-solid -state battery design.