Phys Chem Chem Phys
División Colisiones Atómicas, Centro Atómico Bariloche (CNEA) y CONICET, Bariloche, Argentina.
Published: September 2021
Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF) 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 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 intercalant molecules were found (the lowest diffusion energy barrier was 0.17 eV with a diffusion constant in the order of 10 cm s), which could lead to fast (dis)charging of a battery based on AlF. The present study provides important information to understand the intercalation mechanism of AlF graphite layer electrodes, thus encouraging more experimental studies of this system.
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http://dx.doi.org/10.1039/d1cp01855h | DOI Listing |
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