2024-03-28T11:21:12Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/2022012021-08-26T07:06:26Zcom_10261_39226com_10261_8col_10261_42742
2020-02-27T14:34:56Z
urn:hdl:10261/202201
DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides
Luque del Villar, F. J.
Torres, A.
Tortajada, J.
Arroyo-de Dompablo, M.E.
European Commission
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 (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.
2020-02-27T14:34:56Z
2020-02-27T14:34:56Z
2019
2020-02-27T14:34:56Z
artículo
Energy Storage Materials 21: 354- 360 (2019)
http://hdl.handle.net/10261/202201
10.1016/j.ensm.2019.06.002
http://dx.doi.org/10.13039/501100000780
http://dx.doi.org/10.1016/j.ensm.2019.06.002
Sí
info:eu-repo/grantAgreement/EC/H2020/766617
http://creativecommons.org/ licenses/by/4.0/
openAccess