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

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. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.