Person:
Luque Del Villar, Francisco Javier

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First Name
Francisco Javier
Last Name
Luque Del Villar
URI
https://hdl.handle.net/20.500.14352/75239
Affiliation
Universidad Complutense de Madrid
Faculty / Institute
Ciencias Geológicas
Department
Mineralogía y Petrología
Area
Cristalografía y Mineralogía
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    DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides
    (Energy Storage Materials, 2019) Torres, A.; Luque Del Villar, Francisco Javier; Tortajada, J.; Arroyo de Dompablo, M. E.
    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.