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Título:
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DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides
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Autores:
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Torres, A. ;
Luque del Villar, Francisco Javier ;
Tortajada, J. ;
.Arroyo de Dompablo, M.E
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Tipo de documento:
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texto impreso
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Editorial:
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Elsevier, 2019-09
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Dimensiones:
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application/pdf
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Nota general:
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cc_by_nc_nd
info:eu-repo/semantics/openAccess
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Idiomas:
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Palabras clave:
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Estado = Publicado
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Materia = Ciencias: Física: Electricidad
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Materia = Ciencias: Geología: Mineralogía
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Materia = Ciencias: Química
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Tipo = Artículo
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Resumen:
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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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En línea:
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https://eprints.ucm.es/id/eprint/56989/1/DFT%20investigation%20of%20Ca%20mobility%20in%20reduced-perovskite%20and%20oxidized-marokite%20oxides.pdf
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