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


Dublin Core Export

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Arroyo-de Dompablo, M. Elena</dc:creator>
  <dc:creator>Casals, José Luis</dc:creator>
  <dc:date>2021-02-07</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2021.28</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:x9-qr</dc:identifier>
  <dc:identifier>mcid:2021.28</dc:identifier>
  <dc:identifier>oai:materialscloud.org:743</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Calcium batteries</dc:subject>
  <dc:subject>Ca2Mn2O5</dc:subject>
  <dc:subject>Perovskite</dc:subject>
  <dc:subject>Marokite</dc:subject>
  <dc:subject>Post-spinel</dc:subject>
  <dc:title>DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>