A theoretical study on the intercalation and diffusion of AlF 3 in graphite: its application in rechargeable batteries
Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF 3 ) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent. We discuss the most st...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2021-09, Vol.23 (35), p.19579-19589 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF
3
) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent. We discuss the most stable configuration of the AlF
3
molecule in graphite for stage-2 and stage-1 and the diffusion study of the molecule, the migration pathways and the energy barriers. Our results show an average voltage of 3.18 V for stage-2 and 3.44 V for stage-1, which is excellent for anion intercalated batteries. Furthermore, low diffusion energy barriers of the AlF
3
intercalant molecules were found (the lowest diffusion energy barrier was 0.17 eV with a diffusion constant in the order of 10
−5
cm
2
s
−1
), which could lead to fast (dis)charging of a battery based on AlF
3
. The present study provides important information to understand the intercalation mechanism of AlF
3
graphite layer electrodes, thus encouraging more experimental studies of this system. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/D1CP01855H |