Publication date: 10th April 2024
Calcium-ion batteries (CIBs) are under investigation as next-generation energy storage devices, offering a promising alternative to lithium-ion batteries due to their theoretically high energy density, better safety and lower costs associated with the natural abundance of calcium. However, the limited availability of positive electrode (cathode) materials has constrained the development of CIBs, and the pressing challenge lies in identifying cathode materials capable of reversible Ca2+ intercalation with optimal energy density and power performance. In this presentation, I will present our effort in addressing this challenge by using first-principles calculations to explore the chemical space of 3d transition metal fluorides (where transition metal can be from Ti to Ni). Specifically, we will look at fluorides adopting the weberite and perovskite structures as potential Ca-cathodes. Our study systematically evaluates key cathode properties, including ground state structure, average intercalation voltage, thermodynamic stability (at 0 K), and Ca2+ migration barriers. Importantly, we identify Cr- and Mn-based structures to be promising based on our calculated data. We not only unveil potential Ca-cathodes but also pave the way for further advancement in transition metal fluoride-based intercalation Ca-cathodes, expanding the chemical space for next-generation Ca-based energy storage technology.
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