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



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Torres, A. and Luque del Villar, Francisco Javier and Tortajada, J. and .Arroyo de Dompablo, M.E (2019) DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides. Energy Storage Materials, 21 . pp. 354-360. ISSN 2405-8297

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Official URL: https://www.sciencedirect.com/science/article/pii/S2405829718315459


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.

Item Type:Article
Uncontrolled Keywords:CaMn4O8, Ca2Fe2O5, Ca2Mn2O5, Post-spinel, Calcium batteries
Subjects:Sciences > Physics > Electricity
Sciences > Geology > Mineralogy
Sciences > Chemistry
ID Code:56989
Deposited On:12 Sep 2019 16:09
Last Modified:24 Sep 2019 10:05

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