[institut] Reminder: SCL online seminar: Dr. Sindy Julieth Rodriguez Sotelo, Thursday, 25 August, 14:00

[Igor Stankovic]

Dear colleagues,

You are kindly invited to attend the SCL online seminar of the Center 
for the Study of Complex Systems, which will be held on Thursday, 25 
August 2022 at 14:00 on Zoom (link is given below). The talk entitled

First-principles calculations of aluminum fluoride intercalation and 
diffusion in HOPG.

will be given by Dr. Sindy Julieth Rodriguez Sotelo (Instituto de Fisica 
del Litoral - IFIS, Consejo Nacional de Investigaciones Cientificas y 
Tecnicas - CONICET Universidad Nacional del Litoral, Santa Fe, 
Argentina). Abstract of the talk:

Rechargeable batteries for electrical energy storage have attracted 
intense attention due to their lower environmental impact, portability, 
and high energy efficiency, and nowadays they are one of the most mature 
and widespread energy storage technologies [1,2]. Currently, the 
rechargeable batteries with the highest performance are 
lithium-ion-based (LIBs) due to their relatively high energy densities, 
good stability, and low self-discharge. However, the main shortcomings 
of LIBs are the limited lithium resources and the poor distribution of 
their raw materials worldwide [3]. Recently, interest in aluminum ion 
batteries has increased since, unlike LIBs, they have a low cost 
—–aluminum is in high abundance in the Earth’s crust—, are easy to 
handle in ambient conditions, and have a high theoretical capacity (with 
energy densities of 30-70 Wh/kg that results from the three-electron 
Al3(+)/Al redox couple)[4].

On the other hand, graphite is the material most commonly used as a 
cathode in ion batteries, mainly because of its ability to capture ions, 
atoms, or molecules inside it. Understanding the intercalation, 
diffusion, and adsorption processes of these ions/atoms/molecules on 
graphite is fundamental to the operation of the cathodes since the 
capacitance and operating voltage of the electrodes is determined by the 
structure and binding energy. In contrast, the rate of charge is 
determined by diffusion dynamics [5,6]. This seminar presents the 
results of a theoretical study of the intercalation and diffusion of 
aluminum fluoride (AlF3) in highly oriented pyrolytic graphite (HOPG). 
The talk is divided into three parts: (i) Superficial intercalation 
modeling for the neutral molecule AlF3 in HOPG, (ii) Bulk intercalation 
modeling for states 1 and 2, and (iii) molecular diffusion modeling in 
graphite and calculation of energy barriers. The reported results are 
contrasted with experiments and allow the evaluation of the use of AlF3 
in rechargeable batteries.

References

[1] Gu X. Rechargeable metal batteries based on selenium cathode: 
progress, challenges and perspectives, J. Mater. Chem. A 2019, 7, 
11566-11583.
[2] Goodenough J. et al. Challenges for Rechargeable Li Batteries. Chem. 
Mater., 2010, 22, 587–603.
[3] Armand M. et al. Building better batteries. Nature, 2008, 451, 
652–657.
[4] Wang D.Y. et al. Advanced rechargeable aluminium ion battery with a 
high-quality natural graphite cathode. Nat Commun. 2017; 8: 14283.
[5] Candia A.E. et al. Aluminum fluoride intercalation in graphite for 
rechargeable batteries design. Carbon, 2022, 186, 724–736
[6] Rodriguez S.J. et al. A theoretical study on the intercalation and 
diffusion of AlF3 in graphite: its application in rechargeable 
batteries. Phys. Chem. Chem. Phys., 2021, 23, 19579.

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Time: Aug 25, 2022 14:00 Belgrade
https://us02web.zoom.us/j/81823741285?pwd=bXk5VlBBYXBjY1BPMGRETlMxNjFxZz09

Meeting ID: 818 2374 1285
Passcode: 534390
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Best regards,
Igor Stankovic

-- 
Scientific Computing Laboratory

Institute of Physics Belgrade
University of Belgrade