DFT study of AlF3 intercalated in HOPG: a rechargeable battery application

RODRÍGUEZ, SINDY J.; CANDIA, ADRIANA E.; STANKOVIC, IGOR; PASSEGGI, MARIO C. G.; RUANO, GUSTAVO D.

Belgrado

Conferencia; 11th Conference of the Balkan Physical Union (BPU11 Congress); 2022

Currently, rechargeable ion batteries are attracting more attention than others dueto their advantages as recycling charging devices with high energy capacity, highperformance, and easy adaptation to industry [1,2]. Lithium-ion batteries (LIBs) arecurrently the best performing batteries mainly due to their relatively high energydensities, good stability, and low self-discharge. Their main deficiencies are the limited resources of lithium and the poor distribution of its raw materials throughoutthe world [3]. This concern has prompted research into alternative systems basedon different types of metal-ion batteries, such as aluminum (Al), sodium (Na), magnesium (Mg), and Zinc (Zn), whose applications range from personal electronics togrid storage. Batteries employing metallic Al as the anode material show considerable promise due to their low cost, ease of handling under ambient conditions, andhigh theoretical capacities (with energy densities of 30-70 Wh kg-1). On the otherhand, graphite is the material mostly used as a cathode in ion batteries, mainly dueto its ability to capture ions, atoms, or molecules inside [4]. Several theoretical andexperimental studies have focused on the appropriate combination of host speciesand graphite cathodes to improve the recharging performance of aluminum batteries. In this talk, a theoretical study in the density functional theory (DFT) formalismis reported to explain surface intercalation experiments of neutral AlF3 on highlyoriented pyrolytic graphite (HOPG) [5,6].