Video: Sodium-Ion Batteries Explained: The Modeling Challenge No One Talks About

Prussian Blue analogues are promising, low-cost cathodes for sodium-ion batteries, yet their complex mixed-valent and polymorphic nature challenges predictive modeling. This study provides a transferable density functional theory calculation framework for Prussian Blue analogues in sodium-ion battery applications by systematically benchmarking six representative exchange–correlation functionals across three sodiation states and two structural modifications (cubic and rhombohedral).