NZP materials as solid-state electrolytes for lithium ion batteries

© Photo Fraunhofer IWM

When used as electrode materials for lithium ion batteries, ion-conducting solid-state bodies can significantly improve operational safety. The three dimensional canal network in the crystal structure of materials derived from NaZr2(PO4)3 (NZP) is a strong conductor of ions. Density functional theory and atomistic simulations are used to investigate Li-ion diffusion in relation to the NZP composition and Li stoichiometry in order to predict new NZP bonds with high Li-ion conductivity.