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. 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.
@article{arxiv.2112.02326,
title = {Hydride Ion Intercalation and Conduction in the Electride Sr$_3$CrN$_3$},
author = {Xu Miaoting and Cuicui Wang and Benjamin J. Morgan and Lee A. Burton},
journal= {arXiv preprint arXiv:2112.02326},
year = {2021}
}