A theoretical study on the intercalation and diffusion of AlF3 in Graphite: its application in rechargeable batteries

RODRÍGUEZ-SOTELO, S.J.; CANDIA, A.E.; PASSEGGI (JR.), M.C.G.; ALBANESI, E.A.; RUANO, G.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Lugar: CAMBRIDGE; Año: 2021 vol. 23 p. 19579 - 19589

1463-9076

Using first-principles calculations based on density functional theory(DFT), we present study of the aluminum fluoride (AlF3)intercalation in graphite as a new possibility to use this molecule inrechargeable batteries, and understand its role when used as a component of thesolvent. We discuss the most stable configuration of the AlF3 moleculein graphite for the stage-2 and stage-1 and the diffusion study of the molecule,the migration pathways and energy barriers. Our results show an average voltageof 3.18 eV for stage-2 and 3.44 eV for stage-1, which is excellent for anionintercalated batteries. Furthermore, low diffusion energy barriers of the AlF3intercalant molecules were found (the lowest diffusion energy barrier was of0.17 eV with the diffusion constant in the order of 10−5cm2s−1),which could lead to fast (dis)charging of a battery based on AlF3.The present study provides important information to understand theintercalation mechanism of AlF3 graphite layer electrodes, thusencouraging more experimental studies of these systems.