Enlisting potential cathode materials for rechargeable Ca batteries.


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<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, Jose Luis</dc:creator>
  <dc:date>2021-04-01</dc:date>
  <dc:description>The development of rechargeable batteries based on a Ca metal anode demands the identification of suitable cathode materials. This work investigates the potential application of a variety of compounds, which are selected from the In-organic Crystal Structural Database (ICSD) considering 3d-transition metal oxysulphides, pyrophosphates, silicates, nitrides, and phosphates with a maximum of four different chemical elements in their composition. Cathode perfor-mance of CaFeSO, CaCoSO, CaNiN, Ca3MnN3, Ca2Fe(Si2O7), CaM(P2O7) (M = V, Cr, Mn, Fe, Co), CaV2(P2O7)2, Ca(VO)2(PO4)2 and α-VOPO4 is evaluated throughout the calculation of operation voltages, volume changes associated to the redox reaction and mobility of Ca2+ ions. Some materials exhibit attractive specific capacities and intercalation voltages combined with energy barriers for Ca migration around 1 eV (CaFeSO, Ca2FeSi2O7 and CaV2(P2O7)2). Based on the DFT results, αI-VOPO4 is identified as a potential Ca-cathode with a maximum theoretical specific capacity of 312 mAh/g, an average intercalation voltage of 2.8 V and calculated energy barriers for Ca migration below 0.65 eV (GGA functional).</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2021.52</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:4j-gj</dc:identifier>
  <dc:identifier>mcid:2021.52</dc:identifier>
  <dc:identifier>oai:materialscloud.org:783</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>VASP</dc:subject>
  <dc:subject>Ca batteries</dc:subject>
  <dc:subject>Cathode materials</dc:subject>
  <dc:subject>NEB</dc:subject>
  <dc:subject>H2020</dc:subject>
  <dc:title>Enlisting potential cathode materials for rechargeable Ca batteries.</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>