Hydride Ion Intercalation and Conduction in the Electride Sr3CrN3

Xu Miaoting, Cuicui Wang, Benjamin Morgan, Lee A. Burton

Research output: Contribution to journalArticlepeer-review

Abstract

The electride Sr 3CrN 3 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 Sr 3CrN 3 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 cm 2 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.

Original languageEnglish
Pages (from-to)6628-6633
JournalJournal of Materials Chemistry C
Volume10
Issue number17
Early online date31 Mar 2022
DOIs
Publication statusPublished - 7 May 2022

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry

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