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


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{
  "id": "743", 
  "metadata": {
    "version": 1, 
    "conceptrecid": "742", 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:743"
    }, 
    "publication_date": "Feb 07, 2021, 14:59:11", 
    "title": "DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides", 
    "id": "743", 
    "license": "Creative Commons Attribution 4.0 International", 
    "edited_by": 100, 
    "owner": 283, 
    "references": [
      {
        "doi": "10.1016/j.ensm.2019.06.002", 
        "type": "Journal reference", 
        "url": "https://doi.org/10.1016/j.ensm.2019.06.002", 
        "citation": "A. Torres, F.J. Luque, J. Tortajada, M.E. Arroyo-de Dompablo, Energy Storage Materials 21, 354\u2013360 (2019)"
      }
    ], 
    "mcid": "2021.28", 
    "contributors": [
      {
        "familyname": "Arroyo-de Dompablo", 
        "givennames": "M. Elena", 
        "email": "e.arroyo@quim.ucm.es", 
        "affiliations": [
          "Departamento de Qu\u00edmica Inorg\u0001anica, Facultad de Ciencias Qu\u00edmicas, Universidad Complutense de Madrid, 28040, Madrid, Spain"
        ]
      }, 
      {
        "familyname": "Casals", 
        "givennames": "Jos\u00e9 Luis", 
        "affiliations": [
          "Departamento de Qu\u00edmica Inorg\u0001anica, Facultad de Ciencias Qu\u00edmicas, Universidad Complutense de Madrid, 28040, Madrid, Spain"
        ]
      }
    ], 
    "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.", 
    "status": "published", 
    "doi": "10.24435/materialscloud:x9-qr", 
    "_files": [
      {
        "key": "oxides_cloud.tar", 
        "description": "VASP files for the voltage and NEB calculations", 
        "size": 83374080, 
        "checksum": "md5:e01d8858f2e8453e4f6c7808aa3aa4c8"
      }, 
      {
        "key": "README.txt", 
        "description": "README file", 
        "size": 451, 
        "checksum": "md5:f5f26f5112e8b0182a9e825e264632c4"
      }
    ], 
    "license_addendum": null, 
    "keywords": [
      "Calcium batteries", 
      "Ca2Mn2O5", 
      "Perovskite", 
      "Marokite", 
      "Post-spinel"
    ]
  }, 
  "revision": 5, 
  "updated": "2021-02-07T13:59:11.663388+00:00", 
  "created": "2021-02-01T16:46:22.296241+00:00"
}