2022 Workshop on Recent Developments in Electronic Structure (ES22) Poster Session

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Author: Mekonnen, Yedilfana - Addis Ababa University

Title: Theoretical Studies of Charge Transport in Rechargeable Batteries: Lithium-ion and Metal-air Batteries

Abstract: Today, most electric vehicles and hybrid electric vehicles rely on Li-ion batteries. The main drawbacks of Li-ion batteries are their high price, slow charging, and low energy/power density compared with that gasoline. The (001) Li2MSiO4 surface ionic diffusion studies revealed unlimited and fast ionic diffusion in all three dimensions with over 12-orders-of- magnitude compared with the bulk system. In the past two decades, significant efforts have been paid to the development of next-generation battery technologies. In particular, metal−air batteries (e.g., Li−, Na−, Mg−, Al− and Zn−O2 batteries) are promising and have gained significant attention, especially in the making of economical and efficient products in the transport sector. However, there are several shortcomings that hinder the practicality of metal-air batteries such as poor conductivity and rechargeability, dendrite formation, air contamination (water vapor and CO2 contamination), and stability of electrodes and electrolytes. Our theoretical results disclosed that despite the insulating nature of these discharge products and the cathode-electrolyte interfaces, the Li+ and Na+ -ions diffusion takes place at a high rate with an energy barrier of less than 0.5 eV. Moreover, results revealed that CO2 contamination significantly affects the capacity and overpotentials in Li- and Na-O2 batteries, the significant effect already observed at 1% CO2 due to carbonate formation. Charge transport studies showed that surfaces and interfaces offer an improved conductivity.

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Other authors: Sakata, Gamachis; Benti, Nate; Kebele, Negash; Tiruye, Girum; Geffe, Chernet; Mustefa, Ahmed