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Identifying the Structural Evolution of the Sodium Ion Battery Na2FePO4F Cathode

Li, Qi LU ; Liu, Zigeng ; Zheng, Feng ; Liu, Rui LU orcid ; Lee, Jeongjae ; Xu, Gui-Liang ; Zhong, Guiming ; Hou, Xu LU orcid ; Fu, Riqiang and Chen, Zonghai , et al. (2018) In Angewandte Chemie - International Edition 57(37). p.11918-11923
Abstract

Na2FePO4F 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 Na2FePO4F 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, Na1.5FePO4F, adopts the space group of P21/c, which is a subgroup (P21/b11, No. 14) of Pbcn (No. 60), the space group of the starting phase, Na2FePO4F, and this space group provides a good fit to the... (More)

Na2FePO4F 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 Na2FePO4F 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, Na1.5FePO4F, adopts the space group of P21/c, which is a subgroup (P21/b11, No. 14) of Pbcn (No. 60), the space group of the starting phase, Na2FePO4F, 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 Na2FePO4F 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 Na2FePO4F in a Na-ion battery.

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publishing date
type
Contribution to journal
publication status
published
keywords
density functional calculations, electrochemistry, NaFePOF, NMR spectroscopy, sodium-ion batteries
in
Angewandte Chemie - International Edition
volume
57
issue
37
pages
6 pages
publisher
John Wiley & Sons Inc.
external identifiers
  • pmid:30040187
  • scopus:85052384534
ISSN
1433-7851
DOI
10.1002/anie.201805555
language
English
LU publication?
no
additional info
Publisher Copyright: © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
id
2714b022-8ab3-47a1-b2f5-60a4bf212f30
date added to LUP
2025-12-05 22:44:15
date last changed
2026-01-03 01:20:42
@article{2714b022-8ab3-47a1-b2f5-60a4bf212f30,
  abstract     = {{<p>Na<sub>2</sub>FePO<sub>4</sub>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<sub>2</sub>FePO<sub>4</sub>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<sub>1.5</sub>FePO<sub>4</sub>F, adopts the space group of P2<sub>1</sub>/c, which is a subgroup (P2<sub>1</sub>/b11, No. 14) of Pbcn (No. 60), the space group of the starting phase, Na<sub>2</sub>FePO<sub>4</sub>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<sub>2</sub>FePO<sub>4</sub>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<sub>2</sub>FePO<sub>4</sub>F in a Na-ion battery.</p>}},
  author       = {{Li, Qi and Liu, Zigeng and Zheng, Feng and Liu, Rui and Lee, Jeongjae and Xu, Gui-Liang and Zhong, Guiming and Hou, Xu and Fu, Riqiang and Chen, Zonghai and Amine, Khalil and Mi, Jinxiao and Wu, Shunqing and Grey, Clare P. and Yang, Yong}},
  issn         = {{1433-7851}},
  keywords     = {{density functional calculations; electrochemistry; NaFePOF; NMR spectroscopy; sodium-ion batteries}},
  language     = {{eng}},
  month        = {{09}},
  number       = {{37}},
  pages        = {{11918--11923}},
  publisher    = {{John Wiley & Sons Inc.}},
  series       = {{Angewandte Chemie - International Edition}},
  title        = {{Identifying the Structural Evolution of the Sodium Ion Battery Na<sub>2</sub>FePO<sub>4</sub>F Cathode}},
  url          = {{http://dx.doi.org/10.1002/anie.201805555}},
  doi          = {{10.1002/anie.201805555}},
  volume       = {{57}},
  year         = {{2018}},
}