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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.