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

ABSTRACT: 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 novel interlayer materials. To overcome these limitations, we develop a database-supported high-throughput screening (DSHTS) framework for identifying stable interlayer materials compatible with both Li and SSEs. Using Li₃InCl₆ as a model SSE, we identify Li₃OCl as a

SUBMITTER: Shen L 

PROVIDER: S-EPMC12006438 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature