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AKE: Arbeitskreis Energie
AKE 1: Innovative Energy Transformation Concepts
AKE 1.5: Vortrag
Montag, 18. März 2024, 16:30–16:45, TC 006
Graphite intercalation of AlF3: in-plane and interlayer interactions — •Sindy J. Rodriguez1, Adriana E. Candia1, Igor Stanković2, Mario C.G. Jr. Passeggi1, and Gustavo Ruano3 — 1Instituto de Física del Litoral, Consejo Nacional de Investigaciones Científicas y Técnicas y Universidad Nacional del Litoral (IFIS-Litoral, CONICET-UNL) Santa Fe, Argentina — 2Scientific Computing Laboratory, Center for the Study of Complex Systems, Institute of Physics Belgrade, University of Belgrade, 11080 Belgrade, Serbia — 3Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (CNEA), Bariloche, Argentina
The electrolyte intercalation mechanism facilitates the insertion/extraction of charge into the electrode material in rechargeable batteries. Aluminium fluoride (AlF3) has been used as an electrolyte in rechargeable aluminium batteries, the intercalation mechanism of this neutral molecule in graphite is so far unknown. In this work, we combine STM in UHF conditions, DFT calculations, and large-scale MD simulations to reveal the mechanism of AlF3 intercalation. We report the formation of AlF3 molecules clusters between graphite layers, their self-assembly by graphene buckling-mediated interactions, and explain the origin and distribution of superficial blisters in the material. Reference [1] S. J. Rodríguez et al, ACS Appl. Nano Mater. 18, 16977-16985 (2023).