INTERCALATION GEOMETRY OF AlF3 IN HOPG FOR THE DESIGN OF NOVEL RECHARGEABLE CELL ELECTRODES

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

Encuentro; Encontro de Outono 2021 - Sociedade Brasileira de Física; 2021

Rechargeable ion batteries have attracted more attention than other battery energy sources due to their advantages as recycling charging devices with high energy capacity, high performance and easy adaptation to the industry. Rechargeable batteries are based on the intercalation (or de-intercalation) of ions/molecules in the anodes/cathodes of batteries when they are charged/discharged. Graphite is one of the most used materials to build cathodes/anodes in batteries since its layered structure is highly configurable, being able to accommodate a variety of ions/molecules to form intercalation compounds. Studies of the last decades have provided important information on different ions/molecules that can be intercalated in graphite like Li- [1], Mg- [2], Na- [3], AlCl-4 [4,5], among others. However, identifying a suitable electrode ion/molecule combination with desirable electrochemical properties remains a major challenge for ion rechargeable batteries. The capacity and charge (discharge) rate of batteries is related to the processes of intercalation, diffusion and adsorption of atoms/molecules in graphite [6]. In this work, using first-principle calculations based on density functional theory (DFT), we studied the aluminum fluoride (AlF3) intercalation in highly oriented pyrolytic graphite (HOPG) for two intercalation stages. We discuss the most stable configuration, the charge transfer and diffusion of the AlF3 molecule ?the migration pathways and energy barriers?. Furthermore, we compare our results with chemically similar molecules. This study of the AlF3 intercalation in graphite could be very helpful for designing new batteries based on AlF3.References[1] J. B. Goodenough and Y. Kim, CHEM. MATER., 2009, 22, 587.[2] M. M. Huie, D. C. Bock, E. S. Takeuchi, A. C. Marschilok and K. J. Takeuchi, COORD. CHEM. REV., 2015, 287, 15.[3] S. W. Kim, D. H. Seo, X. Ma, G. Ceder and K. Kang, ADV. ENERGY MATER., 2012, 2, 710.[4] M. C. Lin, M. Gong, B. Lu, Y. Wu, D. Y. Wang, M. Guan, M. Angell, C. Chen, J. Yang, B. J. Hwang and H. Dai, NATURE, 2015, 520, 324.[5] P. Bhauriyal, A. Mahata, and B. Pathak, PHYS. CHEM. CHEM. PHYS., 2017, 19, 7980[6]. Meister, P., Jia, H., Li, J., Kloepsch, R., Winter, M., Placke, T., CHEM. MATER, 2016, 28, 7203-7217.