Li⁺/H⁺ Exchange in Solid-State Oxide Li-Ion Conductors.

ABSTRACT: Understanding the moisture stability of oxide Li-ion conductors is important for their practical applications in solid-state batteries. Unlike sulfide or halide conductors, oxide conductors generally better resist degradation when in contact with water but can still undergo topotactic Li⁺/H⁺ exchange (LHX). Here, we combine density functional theory (DFT) calculations with a machine-learning interatomic potential model to investigate the thermodynamic driving force of the LHX reaction for two representative oxide Li-ion conductor families: garnets and NASICONs. Li-stuffed garnets exhibit a strong driving force for proton exchange due to their high Li chemical potential. In contrast, NASICONs demonstrate a higher resistance against proton exchange due to the lower Li c

SUBMITTER: Li Z 

PROVIDER: S-EPMC12910669 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature