Elucidating structure and function of Ni/La-doped-ceria catalysts for CO2 reduction by the reverse water gas shift reaction


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{
  "id": "776", 
  "metadata": {
    "title": "Elucidating structure and function of Ni/La-doped-ceria catalysts for CO2 reduction by the reverse water gas shift reaction", 
    "doi": "10.24435/materialscloud:dc-46", 
    "license": "Creative Commons Attribution 4.0 International", 
    "keywords": [
      "CO2 reduction", 
      "RWGS", 
      "nickel", 
      "CeO2", 
      "Lanthanum", 
      "Oxygen Vacancies"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica, CSIC, C/Marie Curie 2, 28049, Madrid, Spain"
        ], 
        "familyname": "Alvarez-Galvan", 
        "givennames": "Consuelo"
      }, 
      {
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica, CSIC, C/Marie Curie 2, 28049, Madrid, Spain", 
          "Instituto de F\u00edsica Rosario (IFIR), CONICET-UNR, Bv. 27 de Febrero 210bis, S2000EZP Rosario, Santa Fe, Argentina"
        ], 
        "familyname": "Lustemberg", 
        "email": "lustemberg@gmail.com", 
        "givennames": "Pablo"
      }, 
      {
        "affiliations": [
          "Instituto de Ciencia de Materiales de Madrid (CSIC), Cantoblanco, Madrid, Spain"
        ], 
        "familyname": "Alonso", 
        "givennames": "Jose A."
      }, 
      {
        "affiliations": [
          "IMDEA ENERG\u00cdA, M\u00f3stoles, Madrid, Spain"
        ], 
        "familyname": "Oropeza", 
        "givennames": "Freddy"
      }, 
      {
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica, CSIC, C/Marie Curie 2, 28049, Madrid, Spain"
        ], 
        "familyname": "Herranz", 
        "givennames": "Mar\u00eda"
      }, 
      {
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica, CSIC, C/Marie Curie 2, 28049, Madrid, Spain"
        ], 
        "familyname": "Cebollada", 
        "givennames": "Jesus"
      }, 
      {
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica, CSIC, C/Marie Curie 2, 28049, Madrid, Spain"
        ], 
        "familyname": "Dapena", 
        "givennames": "Martin"
      }, 
      {
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica, CSIC, C/Marie Curie 2, 28049, Madrid, Spain"
        ], 
        "familyname": "Campos-Martin", 
        "givennames": "Jose M."
      }, 
      {
        "affiliations": [
          "IMDEA ENERG\u00cdA, M\u00f3stoles, Madrid, Spain"
        ], 
        "familyname": "de la Pe\u00f1a-O\u2019Shea", 
        "givennames": "Victor A."
      }, 
      {
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica, CSIC, C/Marie Curie 2, 28049, Madrid, Spain"
        ], 
        "familyname": "Ganduglia-Pirovano", 
        "givennames": "M. Veronica"
      }
    ], 
    "_files": [
      {
        "description": "README text", 
        "checksum": "md5:4b0bc46e1599097f69146e67b98e7857", 
        "size": 1806, 
        "key": "README.txt"
      }, 
      {
        "description": "DFT calculations corresponding to the models of Ni4 nanoclusters on CeO2(111) and Ce2O3(0001) and Ni(111) surface, and calculations of H2O, CO, CO2 and H2 molecules in gas phase.", 
        "checksum": "md5:66f496f45ffc9e3dd457d5a7bb900462", 
        "size": 1036452, 
        "key": "references.zip"
      }, 
      {
        "description": "Initial state (IS), the final state (FS) and the transition state (TS) for carbon dioxide dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111).", 
        "checksum": "md5:d049738fdf811a6259fc59bad060629a", 
        "size": 23172301, 
        "key": "CO2_to_CO+O.zip"
      }, 
      {
        "description": "Initial state (IS), the final state (FS) and the transition state (TS) for hydrogen dissociation pathway on Ni4.CeO2(111), Ni4.Ce2O3(0001) and Ni(111).", 
        "checksum": "md5:d3f6bbee46ca8627715c9445c0a745fc", 
        "size": 16148410, 
        "key": "H2_to_H+H.zip"
      }, 
      {
        "description": "Initial state (IS), the final state (FS) and the transition state (TS) for hydrogen diffusion pathway on Ni4.CeO2(111) and Ni4.Ce2O3(0001).", 
        "checksum": "md5:325db25d33898cfb1e5d7b2dca6a5976", 
        "size": 14336462, 
        "key": "H_diffusion.zip"
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    ], 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "C. Alvarez-Galvan, P. Lustemberg, J. A. Alonso, F. Oropeza, M. Herranz, J. Cebollada, M. Dapena, J. M. Campos-Martin, V. A. de la Pe\u00f1a-O\u2019Shea, M. V. Ganduglia-Pirovano (submitted 2021)"
      }
    ], 
    "conceptrecid": "775", 
    "version": 1, 
    "edited_by": 100, 
    "id": "776", 
    "owner": 64, 
    "mcid": "2021.43", 
    "is_last": true, 
    "status": "published", 
    "description": "Reducing and/or utilizing CO2 in the atmosphere is mandatory to decrease its negative effects as greenhouse gas. The reverse water gas shift reaction (rWGS) is one of the most promising routes for CO2 valorization. Here, we show that Ni/La-doped ceria catalysts, prepared by the solution combustion synthesis method, has an excellent catalytic performance per unit mass of catalyst. Structure-activity correlations obtained using a combination of different techniques such as X-ray and neutron diffraction, Raman spectroscopy, in-situ NAP-XPS, Electron Microscopy, and catalytic testing, point out to optimum values for the Ni loading and the La proportion. Density functional theory calculations of the elementary steps of the reaction on model Ni/ceria catalysts aid toward the microscopic understanding of the active sites nature. Metallic Ni activates H2 dissociation and a certain La doping maximizes Ce3+ sites, which supplies greater available oxygen to form H2O. These findings are essential for the rational design of highly efficient and selective rWGS catalysts.", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:776"
    }, 
    "publication_date": "Mar 17, 2021, 10:35:37"
  }, 
  "revision": 10, 
  "updated": "2021-03-17T09:35:37.636535+00:00", 
  "created": "2021-03-15T08:46:40.002128+00:00"
}