Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 2278-2284 |
| Number of pages | 7 |
| Journal | Chemistry of Materials |
| Volume | 23 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 26 Apr 2011 |
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Keywords
- sodium ion conductor
- lithium iron fluorosulfate
- Li-ion battery
- atomistic modeling
- ion transport
- sodium iron fluorosulfate
- lithium ion conductor
Cite this
Alkali-ion conduction paths in LiFeSO4F and NaFeSO4F tavorite-type cathode materials. / Tripathi, R; Gardiner, Grahame R; Islam, M Saiful; Nazar, L F.
In: Chemistry of Materials, Vol. 23, No. 8, 26.04.2011, p. 2278-2284.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Alkali-ion conduction paths in LiFeSO4F and NaFeSO4F tavorite-type cathode materials
AU - Tripathi, R
AU - Gardiner, Grahame R
AU - Islam, M Saiful
AU - Nazar, L F
PY - 2011/4/26
Y1 - 2011/4/26
N2 - 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 similar to 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.
AB - 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 similar to 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.
KW - sodium ion conductor
KW - lithium iron fluorosulfate
KW - Li-ion battery
KW - atomistic modeling
KW - ion transport
KW - sodium iron fluorosulfate
KW - lithium ion conductor
UR - http://www.scopus.com/inward/record.url?scp=79955073963&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1021/cm200683n
U2 - 10.1021/cm200683n
DO - 10.1021/cm200683n
M3 - Article
VL - 23
SP - 2278
EP - 2284
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 8
ER -