Searching Ternary Oxides and Chalcogenides as Positive Electrodes for Calcium Batteries

نویسندگان

چکیده

The identification of alternatives to the Lithium-ion battery architecture remains a crucial priority in diversification energy storage technologies. Accompanied by low reduction potential $\mathrm{Ca^{2+}/Ca}$, -2.87 V vs. SHE, metal-anode-based rechargeable Calcium (Ca) batteries appear competitive terms densities. However, development Ca-batteries lacks high-energy density intercalation cathode materials. Using first-principles methodologies, we screen large chemical space for Ca-based chemistries, with composition $\mathrm{Ca_iTM_jZ_k}$, where TM is 1$^{st}$ or 2$^{nd}$ row transition metal and $\mathrm{Z}$ oxygen, sulfur, selenium tellurium. 10 materials are selected their Ca properties investigated. We identify two previously unreported promising electrode compositions: post-spinel $\mathrm{CaV_2O_4}$ layered $\mathrm{CaNb_2O_4}$, migration barriers $\sim$654 meV $\sim$785 meV, respectively. Finally, analyse geometrical features pathways across studied provide an updated set design rules good ionic conductors, especially mobile cations.

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ژورنال

عنوان ژورنال: Chemistry of Materials

سال: 2021

ISSN: ['1520-5002', '0897-4756']

DOI: https://doi.org/10.1021/acs.chemmater.1c01992