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

SINDY JULIETH RODRÍGUEZ SOTELO; ADRIANA CANDIA; MARIO PASSEGUI; ALBANESI, EDUARDO ALDO; GUSTAVO RUANO

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Lugar: CAMBRIDGE; Año: 2021

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 in rechargeable batteries, and understand its role when used as a component of the solvent. We discuss the most stable configuration of the AlF3 molecule in 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 voltage of 3.18 eV for stage-2 and 3.44 eV for stage-1, which is excellent for anion intercalated batteries. Furthermore, low diffusion energy barriers of the AlF3 intercalant molecules were found (the lowest diffusion energy barrier was of 0.17 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 the intercalation mechanism of AlF3 graphite layer electrodes, thus encouraging more experimental studies of these systems. To the best o four knowledge this AlF3 in graphite system has not been studied theoretically or experimentally before.