| Autor: |
Xu, Miaoting, Wang, Cuicui, Morgan, Benjamin J., Burton, Lee A. |
| Zdroj: |
Journal of Materials Chemistry C; 5/7/2022, Vol. 10 Issue 17, p6628-6633, 6p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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