Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Hydrogen as promoter and inhibitor of superionicity: A case study on Li-N-H systems
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Show others and affiliations
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, no 2, 024304- p.Article in journal (Refereed) Published
Abstract [en]

Materials which possess a high lithium ion conductivity are very attractive for battery and fuel cell applications. Hydrogenation of the fast-ion conductor lithium nitride (Li3N) leads to the formation of lithium imide (Li2NH) and subsequently of lithium amide (LiNH2). Using ab initio molecular dynamics simulations, we carried out a comparative study of the Li diffusion in these three systems. The results demonstrate that hydrogen can work as both promoter and inhibitor of Li mobility, with the lowest transition temperature to the superionic state occurring in Li2NH. Furthermore, we show that the creation of Li vacancies strongly affects Li diffusion in Li3N, but not so in Li2NH. Finally, we explain our findings with the help of a simple model.

Place, publisher, year, edition, pages
2010. Vol. 82, no 2, 024304- p.
Keyword [en]
MOLECULAR-DYNAMICS SIMULATION, NEUTRON POWDER DIFFRACTION, CONDUCTOR LITHIUM NITRIDE, AUGMENTED-WAVE METHOD, CRYSTAL-STRUCTURE, STORAGE, ENERGY, LI2NH, WATER
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-29457DOI: 10.1103/PhysRevB.82.024304ISI: 000280293100001Scopus ID: 2-s2.0-77956553015OAI: oai:DiVA.org:kth-29457DiVA: diva2:395969
Funder
Swedish Research CouncilFormas
Note
QC 20110208Available from: 2011-02-08 Created: 2011-02-02 Last updated: 2017-12-11Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Araujo, Carlos MoysesAhuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 42 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf