Enlisting potential cathode materials for rechargeable Ca batteries.


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{
  "id": "783", 
  "metadata": {
    "title": "Enlisting potential cathode materials for rechargeable Ca batteries.", 
    "doi": "10.24435/materialscloud:4j-gj", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "VASP", 
      "Ca batteries", 
      "Cathode materials", 
      "NEB", 
      "H2020"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Departamento de Qu\u00edmica Inorg\u00e1nica, Facultad de Cc. Qu\u00edmicas, Universidad Complutense de Madrid, 28040, Madrid, Spain"
        ], 
        "familyname": "Arroyo-de Dompablo", 
        "email": "e.arroyo@quim.ucm.es", 
        "givennames": "M. Elena"
      }, 
      {
        "affiliations": [
          "Departamento de Qu\u00edmica Inorg\u00e1nica, Facultad de Cc. Qu\u00edmicas, Universidad Complutense de Madrid, 28040, Madrid, Spain"
        ], 
        "familyname": "Casals", 
        "givennames": "Jose Luis"
      }
    ], 
    "_files": [
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        "checksum": "md5:19e8b113f354cdfb233b4ac67247b068", 
        "size": 354, 
        "key": "README.txt"
      }, 
      {
        "description": "data file of the main manuscript", 
        "checksum": "md5:3b7ed1b2d4e4c745c2c0181eee3b7f23", 
        "size": 203417600, 
        "key": "ICSD_cloud.tar"
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      {
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    ], 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.chemmater.0c04741", 
        "citation": "A. Torres, J. L. Casals, M. E. Arroyo-de Dompablo, Chemistry of Materials 10, 239-235 (2021)", 
        "comment": "Paper in which the data are discussed", 
        "url": "https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.0c04741"
      }
    ], 
    "conceptrecid": "782", 
    "version": 1, 
    "edited_by": 100, 
    "id": "783", 
    "owner": 283, 
    "mcid": "2021.52", 
    "is_last": true, 
    "status": "published", 
    "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 \u03b1-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, \u03b1I-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).", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:783"
    }, 
    "publication_date": "Apr 01, 2021, 22:13:07"
  }, 
  "revision": 10, 
  "updated": "2021-04-01T20:13:07.776273+00:00", 
  "created": "2021-03-20T19:08:55.896062+00:00"
}