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Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17 O NMR and Modeling Studies
Author(s) -
Panchmatia Pooja M.,
Orera Alodia,
Rees Gregory J.,
Smith Mark E.,
Hanna John V.,
Slater Peter R.,
Islam M. Saiful
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201102064
Subject(s) - apatite , ionic bonding , oxygen , diffusion , electrical conductor , molecular dynamics , chemical physics , ionic conductivity , nuclear magnetic resonance spectroscopy , ion , materials science , oxide , chemistry , mineralogy , computational chemistry , physics , thermodynamics , stereochemistry , organic chemistry , metallurgy , composite material , electrode , electrolyte
Germanium‐based apatite compounds are fast oxide‐ion conductors for potential use in fuel cells. A combination of solid‐state 17 O 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.