Materials design principles of amorphous cathode coatings for lithium-ion battery applications

Cathode surface coatings present one of the most popular and effective solutions to suppress cathode degradation and improve cycling performance of lithium-ion batteries (LIBs). In this work, we carry out an extensive high-throughput computational study to develop materials design principles governing amorphous cathode coating selections for LIBs. Our high-throughput screening includes descriptors to evaluate the thermodynamic stability, electrochemical stability, chemical reactivity with electrolytes and cathodes, and ionic diffusion of the cathode coatings. In the ionic diffusion analysis, we mainly focus on Li-containing compounds. From the 20 selected materials, we highlight the formidable challenge of mitigating oxygen diffusion when selecting an ideal cathode coating, and suggest 7 promising coating candidates: Li3B11O18, LiZr2(PO4)3, LiB3O5, LiPO3, LiSb3O8, LiAlSiO4 and LiTaSiO5. Combining the screening results and detailed ionic diffusion analysis of the selected cathode coatings, we summarize the general selection guidelines of amorphous cathode coatings for LIBs.