Hydride ion intercalation and conduction in the electride Sr3CrN3

Abstract

The electride Sr3CrN3 has a one-dimensional channel of electron density, which is a rare feature that offers great potential for fast ion conduction. Using density functional theory, we find that Sr3CrN3 is an excellent hydride conductor within this channel, with a diffusion barrier as low as 0.30 eV and an estimated diffusion coefficient of 5.37 × 10−8 cm2 s−1. This diffusion barrier is lower than those reported for the best hydride conductors to date. We also show the most-stable amount of hydride in the host material under standard conditions and the corresponding change in electronic structure from metal to wide-gap insulator. Our results highlight the potential offered by 1D electride materials for ion-transport applications such as energy storage or gas separation.