Diffusion in Na3PS4

The wide-spread application of Li-ion batteries could lead to a depletion of world-wide lithium resources. Batteries using Na-ions can replace Li-ions, which is especially interesting for large-scale applications. However, for large-scale the inherent dangers of liquid electrolytes become bigger, thus there is a large interest in solid electrolytes for these applications.

We investigated the sodium-ion solid electrolyte Na3PS4 to discover its bottlenecks for potential applications, and potential improvements.Using Density functional theory (DFT) molecular dynamics (MD)-simulations the diffusion mechanism of Na-ions was studied. This revealed the importance of Na-vacancies, which suggests that doping with halogens could lead to significantly increased Na-conductivity.  (link)