Harnessing database-supported high-throughput screening for the design of stable interlayers in halide-based all-solid-state batteries

All-solid-state Li metal batteries (ASSLMBs) promise superior safety and energy density compared to conventional Li-ion batteries. However, their widespread adoption is hindered by detrimental interfacial reactions between solid-state electrolytes (SSEs) and the Li negative electrode, compromising long-term cycling stability. The challenges in directly observing these interfaces impede a comprehensive understanding of reaction mechanisms, necessitating first-principle simulations for designing...