28 August 2022 to 1 September 2022
Serbian Academy of Sciences and Arts – SASA
Europe/Belgrade timezone

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

S06-CMPSP-113
30 Aug 2022, 16:45
15m
Main Hall (Serbian Academy of Sciences and Arts - SASA)

Main Hall

Serbian Academy of Sciences and Arts - SASA

Board: S06-CMPSP-113
Oral presentation S06 Condensed Matter Physics and Statistical Physics S06 Condensed Matter Physics and Statistical Physics

Speaker

Sindy Julieth Rodriguez Sotelo (Laboratorio de Física de Superficies e Interfaces, Instituto de Física del Litoral (CONICET-UNL) & Departamento de Física, Facultad de Ingeniería Química (UNL))

Description

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

References
1. X. Gu, T. Tang, X. Liu, Y. Hou “Rechargeable metal batteries based on selenium cathode: progress, challenges and perspectives”, J. Mater. Chem. A, vol. 7, p. 11566-11583, 2019.
2. Z. Yang, J. Zhang, M. Kintner, X. Lu, D. Choi, J. Lemmon, J. Liu “Electrochemical energy storage for green grid”, Chem. Rev., vol. 5 , p. 3577-3613, 2011.
3. S. Wang, S. Jiao, D. Tian, H. Chen, H. Jiao, J. Tu, Y. Liu, D. Fang “A novel ultrafast rechargeable multi-ions battery” Adv. Mater., vol. 29 , p. 1606349, 2017.
4. M.-C. Lin, M. Gong, B. Lu, Y. Wu, D. Wang, M. Guan, M. Angell, C. Chen, J. Yang, B. Hwang, H. Dai “An ultrafast rechargeable aluminium-ion battery”, Nature, vol. 520, p. 325-32, 2015.
5. S.J. Rodríguez, A. Candia, M. Passeggi Jr., E. Albanesi, G. Ruano, “A theoretical study on the intercalation and diffusion of AlF3 in graphite: its application in rechargeable batteries”, Phys. Chem. Chem. Phys., vol. 23 , p. 19579-19589, 2021.
6. A.E. Candia, S.J. Rodríguez, E.A. Albanesi, G. Bernardi, D. Fregenal, G.E. Zampieri, M.C.G. Passeggi, G. Ruano, “Aluminum fluoride intercalation in graphite for rechargeable batteries design” , Carbon, vol 186, p. 724-736, 2022.

Primary authors

Sindy Julieth Rodriguez Sotelo (Laboratorio de Física de Superficies e Interfaces, Instituto de Física del Litoral (CONICET-UNL) & Departamento de Física, Facultad de Ingeniería Química (UNL)) Adriana E. Candia (Laboratorio de Física de Superficies e Interfaces, Instituto de Física del Litoral (IFIS-CONICET-UNL)) Mario C.G. Passeggi (Jr.) (Laboratorio de Física de Superficies e Interfaces, Instituto de Física del Litoral (CONICET-UNL) & Departamento de Física, Facultad de Ingeniería Química (UNL)) Gustavo Ruano (Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (CNEA); Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET))

Presentation materials