TY - JOUR
T1 - A theoretical study on the intercalation and diffusion of AlF3in graphite
T2 - Its application in rechargeable batteries
AU - Rodríguez, Sindy J.
AU - Candia, Adriana E.
AU - Passeggi, Mario C.G.
AU - Albanesi, Eduardo A.
AU - Ruano, Gustavo D.
N1 - Publisher Copyright:
© the Owner Societies.
PY - 2021/9/21
Y1 - 2021/9/21
N2 - Using first-principles calculations based on density functional theory (DFT), we study 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 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 AlF3 intercalant molecules were found (the lowest diffusion energy barrier was 0.17 eV with a diffusion constant in the order of 10-5 cm2 s-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 this system.
AB - Using first-principles calculations based on density functional theory (DFT), we study 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 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 AlF3 intercalant molecules were found (the lowest diffusion energy barrier was 0.17 eV with a diffusion constant in the order of 10-5 cm2 s-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 this system.
UR - http://www.scopus.com/inward/record.url?scp=85115603354&partnerID=8YFLogxK
U2 - 10.1039/d1cp01855h
DO - 10.1039/d1cp01855h
M3 - Article
AN - SCOPUS:85115603354
SN - 1463-9076
VL - 23
SP - 19579
EP - 19589
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 35
ER -