Interface Stability and Reaction Mechanisms of Li₃YCl₅Br with High-Voltage Cathodes and Li Metal Anode: Insights from Ab Initio Simulations.

ABSTRACT: Recent advancements in battery technology emphasize the critical role of solid electrolytes in enhancing the performance and safety of next-generation batteries. In this study, we investigate the interface stability and reaction mechanisms of Li₃YCl₅Br, a promising halide-based solid electrolyte, in contact with high-voltage Ni-Mn-Co (NMC) cathodes and a Li metal anode using ab initio molecular dynamics simulations. Our findings reveal that Li₃YCl₅Br reacts with charged NMC cathodes. This reaction involves changes in the oxidation states of Br^- anions in Li₃YCl₅Br and d-element cations in NMC, as well as the diffusion of Li ions from the solid electrolyte to the cathode to maintain charge balance. The reaction is

SUBMITTER: Golov A 

PROVIDER: S-EPMC11503608 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature