Published February 7, 2021 | Version v1
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DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides

  • 1. Departamento de Química Inorganica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040, Madrid, Spain

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Description

Progress in the development of rechargeable Ca-ion batteries demands the discovery of potential cathode materials. Transition metal oxides are interesting candidates due to their theoretical high energy densities, but with the drawback of a low Ca mobility. Previous computational/experimental investigations associate the electrochemical inactivity of various oxides (CaMO3-perovskite, CaMn2O4-post-spinel and CaV2O5) to high energy barriers for Ca migration. The introduction of oxygen and/or Ca vacancies in ternary transition metal oxides is a likely way to reshape the local topology and hence improve the Ca diffusivity. In this work, the energy barriers for Ca migration are calculated and discussed for (i) oxygen-deficient perovskites within the related Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures, and (ii) tunnel CaMn4O8, a derivative of the CaMn2O4-marokite with Ca vacancies.

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References

Journal reference
A. Torres, F.J. Luque, J. Tortajada, M.E. Arroyo-de Dompablo, Energy Storage Materials 21, 354–360 (2019), doi: 10.1016/j.ensm.2019.06.002