Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17 O NMR and Modeling Studies
Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17 O NMR and Modeling Studies
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磷灰石离子导体中的氧缺陷和新型输运机制：17 O NMR 和建模研究相结合
DOI：
10.1002/anie.201102064
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Panchmatia P
中科院分区：
文献类型：
--
作者：
Panchmatia P
锗基磷灰石化合物是具有潜在应用前景的氧化物离子快导体。固态17 O NMR光谱、原子建模和DFT技术的结合有助于阐明氧缺陷位点和离子导电的新型合作机制。 图中显示了分子动力学模拟中研究的磷灰石化合物中的氧扩散。
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.