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Download Hi-Res ImageDownload to MS-PowerPointCite This:Chem. Mater. 2011, 23,
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ArticleMarch 30, 2011
ALKALI-ION CONDUCTION PATHS IN LIFESO4F AND NAFESO4F TAVORITE-TYPE CATHODE
MATERIALS
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* Rajesh Tripathi†
* Grahame R. Gardiner‡
* M. Saiful Islam*‡
* Linda F. Nazar*†
View Author InformationView Author Information
† Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L
3G1
‡ Department of Chemistry, University of Bath, Bath, United Kingdom BA2 7AY
*E-mail addresses: lfnazar@uwaterloo.ca (L.F.N.), m.s.islam@bath.ac.uk (M.S.I.).
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CHEMISTRY OF MATERIALS
Cite this: Chem. Mater. 2011, 23, 8, 2278–2284
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https://pubs.acs.org/doi/10.1021/cm200683n
https://doi.org/10.1021/cm200683n
Published March 30, 2011
PUBLICATION HISTORY
* Received
7 March 2011
* Revised
10 March 2011
* Published
online 30 March 2011
* Published
in issue 26 April 2011
research-article
Copyright © 2011 American Chemical Society
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ABSTRACT
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A new family of fluorosulfates has attracted considerable attention as
alternative positive electrode materials for rechargeable lithium batteries.
However, an atomic-scale understanding of the ion conduction paths in these
systems is still lacking, and this is important for developing strategies for
optimization of the electrochemical properties. Here, the alkali-ion transport
behavior of both LiFeSO4F and NaFeSO4F are investigated by atomistic modeling
methods. Activation energies for numerous ion migration paths through the
complex structures are calculated. The results indicate that LiFeSO4F is
effectively a three-dimensional (3D) lithium-ion conductor with an activation
energy of ∼0.4 eV for long-range diffusion, which involve a combination of
zigzag paths through [100], [010], and [111] tunnels in the open tavorite
lattice. In contrast, for the related NaFeSO4F, only one direction ([101]) is
found to have a relatively low activation energy (0.6 eV). This leads to a
diffusion coefficient that is more than 6 orders of magnitude lower than any
other direction, suggesting that NaFeSO4F is a one-dimensional (1D) Na-ion
conductor.
ACS Publications
Copyright © 2011 American Chemical Society
SUBJECTS
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describe the scientific concepts and themes of the article.
* Activation energy
* Chemical structure
* Genetics
* Ions
* Materials
KEYWORDS
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Article keywords are supplied by the authors and highlight key terms and topics
of the paper.
* Li-ion battery
* lithium iron fluorosulfate
* sodium iron fluorosulfate
* atomistic modeling
* ion transport
* lithium ion conductor
* sodium ion conductor
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