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


  • 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.


original image

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.