Understanding imidazolium-based ionic liquids role in the CO₂ electroreduction reaction: experimental and theoretical study

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{
  "revision": 4, 
  "id": "1713", 
  "created": "2023-03-29T07:45:21.763917+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:7w-zr", 
    "status": "published", 
    "title": "Understanding imidazolium-based ionic liquids role in the CO\u2082 electroreduction reaction: experimental and theoretical study", 
    "mcid": "2023.53", 
    "license_addendum": null, 
    "_files": [
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    "keywords": [
      "DFT", 
      "free energy", 
      "Experimental", 
      "Quantum ESPRESSO"
    ], 
    "conceptrecid": "1712", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "comment": "Paper in which the method is described and data are discussed in support to the experimental evidences.", 
        "citation": "A. Fortunati, F. Risplendi1, M. Re Fiorentin, G. Cicero, E. Parisi,  M. Castellino, E. Simone, B. Iliev, T.J.S. Schubert, N. Russo, S. Hern\u00e1ndez, Communications Chemistry (accepted)"
      }
    ], 
    "publication_date": "Mar 31, 2023, 09:55:30", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1713", 
    "description": "Seven imidazolium-based ionic liquids (ILs) with different anions and cations were investigated as catholytes for the CO\u2082 electrocatalytic reduction to CO over silver. A significant activity and stability, but different selectivities for CO\u2082 reduction or the side H\u2082 evolution were observed. Density functional theory results show that the role of the IL anions is to tune the ratio between the CO\u2082 captured and electrochemically converted. Acetate anions (being strong Lewis bases) are more prone to CO\u2082 capture, enhancing H\u2082 evolution, while fluorinated anions (being weaker Lewis bases) favour the CO\u2082 electroreduction. Differently from the hydrolytically unstable 1-butyl-3-methylimidazolium tetrafluoroborate, 1-Butyl-3-Methylimidazolium Triflate was the most promising IL showing the highest Faradaic efficiency to CO (>95%), up to 8h of stable operation at high current rates (-20mA & -60 mA).  \nThese results open the way for a strategic selection of the most suitable IL for the CO\u2082 electroreduction and its future process scale-up.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Fortunati", 
        "givennames": "Alessia"
      }, 
      {
        "email": "francesca.risplendi@polito.it", 
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Risplendi", 
        "givennames": "Francesca"
      }, 
      {
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Re Fiorentin", 
        "givennames": "Michele"
      }, 
      {
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Cicero", 
        "givennames": "Giancarlo"
      }, 
      {
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Parisi", 
        "givennames": "Emmanuele"
      }, 
      {
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Castellino", 
        "givennames": "Micaela"
      }, 
      {
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Simone", 
        "givennames": "Elena"
      }, 
      {
        "affiliations": [
          "Iolitec Ionic Liquids Technologies GmbH, Im Zukunftspark 9, 74076 Heilbronn, Germany"
        ], 
        "familyname": "Iliev", 
        "givennames": "Boyan"
      }, 
      {
        "affiliations": [
          "Iolitec Ionic Liquids Technologies GmbH, Im Zukunftspark 9, 74076 Heilbronn, Germany"
        ], 
        "familyname": "Schubert", 
        "givennames": "Thomas"
      }, 
      {
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Russo", 
        "givennames": "Nunzio"
      }, 
      {
        "email": "simelys.hernandez@polito.it", 
        "affiliations": [
          "Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy"
        ], 
        "familyname": "Hern\u00e1ndez", 
        "givennames": "Simelys"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-03-31T07:55:30.279678+00:00"
}