AI Article Synopsis
- Na FePO F is a promising cathode material for Na-ion batteries due to its high discharge voltage and excellent cycling performance.
- Researchers investigated the structural changes of Na FePO F during battery cycling using advanced techniques like in situ high-energy X-ray diffraction and solid-state NMR, alongside DFT calculations.
- The study revealed that Na FePO F has different behaviors for its two unique Na sites during cycling, with only the Na ions on the Na2 site being electrochemically active, providing insights into its structural evolution and reaction mechanisms.
Article Abstract
Na FePO F is a promising cathode material for Na-ion batteries owing to its relatively high discharge voltage and excellent cycling performance. Now, the long- and short-range structural evolution of Na FePO F during cycling is studied by in situ high-energy X-ray diffraction (XRD), ex situ solid-state nuclear magnetic resonance (NMR), and first-principles DFT calculations. DFT calculations suggest that the intermediate phase, Na FePO F, adopts the space group of P2 /c, which is a subgroup (P2 /b11, No. 14) of Pbcn (No. 60), the space group of the starting phase, Na FePO F, and this space group provides a good fit to the experimental XRD and NMR results. The two crystallographically unique Na sites in the structure of Na FePO F behave differently during cycling, where the Na ions on the Na2 site are electrochemically active while those on the Na1 site are inert. This study determines the structural evolution and the electrochemical reaction mechanisms of Na FePO F in a Na-ion battery.
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| http://dx.doi.org/10.1002/anie.201805555 | DOI Listing |
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