Exploration of Zeolites as High-Performance Electrode Protective Layers for Alkali-Metal Batteries

The electrode–electrolyte interfaces play pivotal
roles
in alkali-metal batteries, necessitating superior electrochemical
stability, excellent electrical insulation, and high ionic conductivity.
This study proposes using zeolites as interfacial protective layers
owing to their inherently high stability with both alkali metals and
high-voltage cathodes as well as exceptionally wide band gaps that
minimize electron transport. To further pinpoint zeolites with rapid
ionic diffusivity among their versatile structures, we devise a universal
approach to explore diffusion dynamics in arbitrary structures. Through
first-principles calculations, we identify the diffusion networks
of Li+, Na+, and K+ in 22, 17, and
4 zeolites, respectively. Eventually, we predict 5, 7, and 3 zeolites
as suitable interfacial protective layers for Li–, Na–,
and K–metal batteries, respectively, each characterized by
a diffusion barrier below 0.3 eV. This research automates the exploration
of diffusion dynamics in complex materials and underscores the significant
potential of zeolites as interfacial protective layers in alkali-metal
batteries.