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DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides

AuthorsLuque del Villar, F. J. CSIC; Torres, A.; Tortajada, J.; Arroyo-de Dompablo, M.E.
Issue Date2019
CitationEnergy Storage Materials 21: 354- 360 (2019)
AbstractProgress 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 (CaMO-perovskite, CaMnO-post-spinel and CaVO) 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 CaFeO-brownmillerite and CaMnO structures, and (ii) tunnel CaMnO, a derivative of the CaMnO-marokite with Ca vacancies.
Publisher version (URL)http://dx.doi.org/10.1016/j.ensm.2019.06.002
Identifiersdoi: 10.1016/j.ensm.2019.06.002
issn: 2405-8297
Appears in Collections:(IGEO) Artículos
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