Communication

Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17O NMR and Modeling Studies†

  1. Dr. Pooja M. Panchmatia1,
  2. Dr. Alodia Orera2,
  3. Gregory J. Rees3,
  4. Prof. Mark E. Smith3,
  5. Dr. John V. Hanna3,*,
  6. Dr. Peter R. Slater2,*,
  7. Prof. M. Saiful Islam1,*

Article first published online: 24 AUG 2011

DOI: 10.1002/anie.201102064

Issue

Angewandte Chemie International Edition

Angewandte Chemie International Edition

Volume 50, Issue 40, pages 9328–9333, September 26, 2011

Additional Information

How to Cite

Panchmatia, P. M., Orera, A., Rees, G. J., Smith, M. E., Hanna, J. V., Slater, P. R. and Islam, M. S. (2011), Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17O NMR and Modeling Studies. Angew. Chem. Int. Ed., 50: 9328–9333. doi: 10.1002/anie.201102064

Author Information

  1. 1

    Department of Chemistry, University of Bath, Bath, BA2 7AY (UK)

  2. 2

    School of Chemistry, University of Birmingham, Birmingham, B15 2TT (UK)

  3. 3

    Department of Physics, University of Warwick, Coventry, CV4 7AL (UK)

*Department of Physics, University of Warwick, Coventry, CV4 7AL (UK)

  1. †

    This work was supported by the EPSRC and the European Regional Development Fund. The computations were run on the HECToR facilities through the Materials Chemistry Consortium.

Publication History

  1. Issue published online: 21 SEP 2011
  2. Article first published online: 24 AUG 2011
  3. Manuscript Revised: 28 JUN 2011
  4. Manuscript Received: 23 MAR 2011

Funded by

  • EPSRC
  • European Regional Development Fund

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Keywords:

  • computer simulations;
  • fuel cells;
  • NMR spectroscopy;
  • solid-state structures
Thumbnail image of graphical abstract

Germanium-based apatite compounds are fast oxide-ion conductors for potential use in fuel cells. A combination of solid-state 17O NMR spectroscopy, atomistic modeling, and DFT techniques help to elucidate oxygen defect sites and novel cooperative mechanisms of ion conduction. The picture shows oxygen diffusion in the studied apatite compound from molecular dynamics simulations.

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