Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Bulk Na3Fe2(PO4)3 Structure
3.2. Intrinsic Defect Process
3.3. Sodium Ion Diffusion
3.4. Isovalent Doping
3.5. Tetravalent Doping
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Parameter | Calc | Exp [48] | |∆| (%) |
---|---|---|---|
a (Å) | 15.106 | 15.070 | 0.24 |
b (Å) | 8.720 | 8.740 | 0.23 |
c (Å) | 8.853 | 8.724 | 1.49 |
α (°) | 90.0 | 90.0 | 0.00 |
β (°) | 124.98 | 125.10 | 0.09 |
γ (°) | 90.0 | 90.0 | 0.00 |
Migration Path | Na-Na Separation (Å) | Activation Energy (eV) |
---|---|---|
A | 3.31 | 0.44 |
B | 3.37 | 0.45 |
C | 4.61 | 2.37 |
Long-Range Path | Direction | Overall Activation Energy (eV) |
---|---|---|
A→A→B→B | bc plane | 0.45 |
A→C→C→ A | bc plane | 2.37 |
C→C→C→C | bc plane | 2.37 |
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Kuganathan, N.; Chroneos, A. Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material. Materials 2019, 12, 1348. https://doi.org/10.3390/ma12081348
Kuganathan N, Chroneos A. Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material. Materials. 2019; 12(8):1348. https://doi.org/10.3390/ma12081348
Chicago/Turabian StyleKuganathan, Navaratnarajah, and Alexander Chroneos. 2019. "Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material" Materials 12, no. 8: 1348. https://doi.org/10.3390/ma12081348