Show simple item record

Files in this item


Item metadata

dc.contributor.authorIrvine, Gavin John
dc.contributor.authorSmith, Ronald I
dc.contributor.authorJones, Martin Owen
dc.contributor.authorIrvine, John Thomas Sirr
dc.identifier.citationIrvine , G J , Smith , R I , Jones , M O & Irvine , J T S 2023 , ' Order-disorder and ionic conductivity in calcium nitride-hydride ' , Nature Communications , vol. 14 , 4389 .
dc.identifier.otherPURE: 290788058
dc.identifier.otherPURE UUID: 52a18645-b3a9-46f0-8b10-05ee15939712
dc.identifier.otherORCID: /0000-0002-8394-3359/work/139156384
dc.identifier.otherScopus: 85165385944
dc.descriptionFunding: Prof John TS Irvine and Prof Martin Owen Jones: STFC 5005—Development of Combined In situ Neutron Diffraction and Electrochemical Studies.en
dc.description.abstractRecently nitrogen-hydrogen compounds have successfully been applied as co-catalysts for mild conditions ammonia synthesis. Ca2NH was shown to act as a H2 sink during reaction, with H atoms from its lattice being incorporated into the NH3(g) product. Thus the ionic transport and diffusion properties of the N–H co-catalyst are fundamentally important to understanding and developing such syntheses. Here we show hydride ion conduction in these materials. Two distinct calcium nitride-hydride Ca2NH phases, prepared via different synthetic paths are found to show dramatically different properties. One phase (β) shows fast hydride ionic conduction properties (0.08 S/cm at 600 °C), on a par with the best binary ionic hydrides and 10 times higher than CaH2, whilst the other (α) is 100 times less conductive. An in situ combined analysis techniques reveals that the effective β-phase conducts ions via a vacancy-mediated phenomenon in which the charge carrier concentration is dependent on the ion concentration in the secondary site and by extension the vacancy concentration in the main site.
dc.relation.ispartofNature Communicationsen
dc.rightsCopyright © The Author(s) 2023. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit
dc.subjectHydride ion conductoren
dc.subjectAmmonia synthesisen
dc.subjectCombined analysisen
dc.subjectQD Chemistryen
dc.titleOrder-disorder and ionic conductivity in calcium nitride-hydrideen
dc.typeJournal articleen
dc.contributor.sponsorScience & Technology Facilities Councilen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. Centre for Energy Ethicsen
dc.contributor.institutionUniversity of St Andrews. Centre for Designer Quantum Materialsen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden
dc.identifier.grantnumberSTFC : 5005en

This item appears in the following Collection(s)

Show simple item record