Oxygen defects and novel transport mechanisms in apatite ionic conductors: combined 17O NMR and modeling studies

Pooja M Panchmatia; Alodia Orera; Gregory J Rees; Mark E Smith; John V Hanna; Peter R Slater; M Saiful Islam

doi:10.1002/anie.201102064

Oxygen defects and novel transport mechanisms in apatite ionic conductors: combined ¹⁷O NMR and modeling studies

Pooja M Panchmatia, Alodia Orera, Gregory J Rees, Mark E Smith, John V Hanna, Peter R Slater, M Saiful Islam

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

60 Citations (SciVal)

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.

Original language	English
Pages (from-to)	9328-9333
Number of pages	6
Journal	Angewandte Chemie International Edition
Volume	50
Issue number	40
DOIs	https://doi.org/10.1002/anie.201102064
Publication status	Published - 26 Sept 2011

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10.1002/anie.201102064

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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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AU - Smith, Mark E

AU - Hanna, John V

AU - Slater, Peter R

AU - Islam, M Saiful

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AB - 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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Oxygen defects and novel transport mechanisms in apatite ionic conductors: combined ¹⁷O NMR and modeling studies

Abstract

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NOVEL APATITE-TYPE FAST-ION CONDUCTORS

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Oxygen defects and novel transport mechanisms in apatite ionic conductors: combined 17O NMR and modeling studies

Abstract

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NOVEL APATITE-TYPE FAST-ION CONDUCTORS

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Oxygen defects and novel transport mechanisms in apatite ionic conductors: combined ¹⁷O NMR and modeling studies