Water and Cu⁺ synergy in selective CO₂ hydrogenation to methanol over Cu/MgO catalysts

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{
  "id": "2034", 
  "updated": "2023-12-20T12:00:18.488106+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Estefan\u00eda", 
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica \u2013 Consejo Superior de Investigaciones Cient\u00edficas (ICP \u2013 CSIC), Calle de Marie Curie 2, 28049 Madrid, Spain", 
          "Universitat Polit\u00e8cnica de Val\u00e8ncia (UPV), Cam\u00ed de Vera s/n, 46022 Valencia, Spain"
        ], 
        "email": "e.fernandez@icp.csic.es", 
        "familyname": "Fern\u00e1ndez Villanueva"
      }, 
      {
        "givennames": "Pablo Germ\u00e1n", 
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica \u2013 Consejo Superior de Investigaciones Cient\u00edficas (ICP \u2013 CSIC), Calle de Marie Curie 2, 28049 Madrid, Spain"
        ], 
        "familyname": "Lustemberg"
      }, 
      {
        "givennames": "Minjie", 
        "affiliations": [
          "Instituto de Tecnolog\u00eda Qu\u00edmica, Universitat Polit\u00e8cnica de Val\u00e8ncia-Consejo Superior de Investigaciones Cient\u00edficas (UPV-CSIC) Avenida de los Naranjos s/n, 46022 Valencia, Spain."
        ], 
        "familyname": "Zhao"
      }, 
      {
        "givennames": "Jose", 
        "affiliations": [
          "Instituto de Tecnolog\u00eda Qu\u00edmica, Universitat Polit\u00e8cnica de Val\u00e8ncia-Consejo Superior de Investigaciones Cient\u00edficas (UPV-CSIC) Avenida de los Naranjos s/n, 46022 Valencia, Spain."
        ], 
        "familyname": "Soriano"
      }, 
      {
        "givennames": "Patricia", 
        "affiliations": [
          "Instituto de Tecnolog\u00eda Qu\u00edmica, Universitat Polit\u00e8cnica de Val\u00e8ncia-Consejo Superior de Investigaciones Cient\u00edficas (UPV-CSIC) Avenida de los Naranjos s/n, 46022 Valencia, Spain."
        ], 
        "familyname": "Concepci\u00f3n"
      }, 
      {
        "givennames": "Mar\u00eda Ver\u00f3nica", 
        "affiliations": [
          "Instituto de Cat\u00e1lisis y Petroleoqu\u00edmica \u2013 Consejo Superior de Investigaciones Cient\u00edficas (ICP \u2013 CSIC), Calle de Marie Curie 2, 28049 Madrid, Spain"
        ], 
        "email": "vgp@icp.csic.es", 
        "familyname": "Ganduglia Pirovano"
      }
    ], 
    "title": "Water and Cu\u207a synergy in selective CO\u2082 hydrogenation to methanol over Cu/MgO catalysts", 
    "_oai": {
      "id": "oai:materialscloud.org:2034"
    }, 
    "keywords": [
      "Computational chemistry", 
      "Heterogeneous catalysis", 
      "CO2 hydrogenation", 
      "Methanol", 
      "Copper", 
      "MgO", 
      "DFT"
    ], 
    "publication_date": "Dec 20, 2023, 13:00:18", 
    "_files": [
      {
        "key": "Structures.tar.gz", 
        "description": "INCAR, KPOINTS, CONTCAR and OUTCAR files for the structures reported in the paper entitled \"Water and Cu+ synergy in selective CO2 hydrogenation to methanol over Cu/MgO catalysts\" by Estefan\u00eda Fern\u00e1ndez Villanueva, Pablo Germ\u00e1n Lustemberg, Minjie Zhao, Jose Soriano, Patricia Concepci\u00f3n, M. Ver\u00f3nica Ganduglia-Pirovano.", 
        "checksum": "md5:b096e3e4938284716ab69a4ddb0312ff", 
        "size": 349939000
      }, 
      {
        "key": "README.txt", 
        "description": "\"README.txt\" file describing the contents of the \"Structures.tar.gz\" file", 
        "checksum": "md5:30fd6b8df4f87189367d525959c382da", 
        "size": 2535
      }
    ], 
    "references": [
      {
        "citation": "E. Fern\u00e1ndez-Villanueva, P. G. Lustemberg, M. Zhao, J. Soriano, P. Concepcion, M. V. Ganduglia-Pirovano, JACS, 2023 (accepted)", 
        "type": "Preprint"
      }
    ], 
    "description": "The CO\u2082 hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO\u2082-neutral economy. Previous research identified isolated Cu\u207a species doping the oxide surface of a Cu-MgO-Al\u2082O\u2083 mixed oxide derived from a hydrotalcite precursor as the active site in CO\u2082 hydrogenation, stabilizing monodentate formate species as a crucial intermediate in methanol synthesis. In this work, we present a molecular-level understanding of how surface water and hydroxyl groups play a crucial role in facilitating spontaneous CO\u2082 activation at Cu\u207a sites and the formation of monodentate formate species. The computational evidence has been experimentally validated by comparing the catalytic performance of the Cu-MgO-Al\u2082O\u2083 catalyst with hydroxyl groups against its hydrophobic counterpart, where hydroxyl groups are blocked using an esterification method. Our work highlights the synergistic effect between doped Cu\u207a ions and adjacent hydroxyl groups, both of which serve as key parameters in regulating methanol production via CO\u2082 hydrogenation. By elucidating the specific roles of these components, we contribute to advancing the understanding of the underlying mechanisms and provide valuable insights for optimizing methanol synthesis processes.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "2033", 
    "is_last": true, 
    "mcid": "2023.197", 
    "edited_by": 576, 
    "id": "2034", 
    "owner": 1225, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:tz-pn"
  }, 
  "revision": 10, 
  "created": "2023-12-19T18:44:50.872940+00:00"
}