INVESTIGADORES
PASSEGGI Mario Cesar Guillermo
congresos y reuniones científicas
Título:
Póster: Intercalation geometry of AlF3 in HOPG for the design of novel rechargeable cell electrodes
Autor/es:
RODRÍGUEZ-SOTELO, S.J.; CANDIA, A.E.; PASSEGGI (JR.), M.C.G.; ALBANESI, E.A.; RUANO, G.
Lugar:
Virtual Event, Osasco SP, , 21-25 June
Reunión:
Otro; EOSBF2021, Autumn Meeting of the Brazilian Physics Society; 2021
Institución organizadora:
Brazilian Physics Society (SBF)
Resumen:
In this work, using first-principle calculations based on Density Functional Theory (DFT), we studied the aluminium fluoride (AlF3) intercalation in highly oriented pyrolytic graphite (HOPG) for two intercalation stages. We discuss the most stable configuration and diffusion of the AlF3 molecules, i.e. the migration pathways and energy barriers. Furthermore, we compare our results with chemically similar molecules such as AlCl−4. This AlF3 intercalation in graphite study could be very helpful for designing new batteries based on AlF3.Expuso: RODRÍGUEZ-SOTELO, S.J.