Directing CO₂ electroreduction pathways for selective C₂ product formation using single-site doped Cu catalysts

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{
  "revision": 4, 
  "id": "1999", 
  "created": "2023-11-29T06:20:18.489642+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:4b-cf", 
    "status": "published", 
    "title": "Directing CO\u2082 electroreduction pathways for selective C\u2082 product formation using single-site doped Cu catalysts", 
    "mcid": "2023.186", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "All relaxed structures in format of POSCAR/CONTCAR.", 
        "key": "uploads.zip", 
        "size": 97969, 
        "checksum": "md5:3ce982e3a7c723ae1054b5e2dc3206eb"
      }
    ], 
    "owner": 1207, 
    "_oai": {
      "id": "oai:materialscloud.org:1999"
    }, 
    "keywords": [
      "CO2 electroreduction", 
      "Single-site doped catalysts", 
      "Selectivity"
    ], 
    "conceptrecid": "1998", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "citation": "Zhengyuan Li, Peng Wang, et al. Directing CO2 Electroreduction Pathways for Selective C2 Product Formation Using Single-Site Doped Cu Catalysts. Nature Chemical Engineering (2024) (accepted)"
      }
    ], 
    "publication_date": "Nov 30, 2023, 10:19:32", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1999", 
    "description": "This dataset includes all the atomic coordinates of the optimized computational models from electronic structure calculations reported in the manuscript. In this work, we highlight that single-site noble metal dopants on the Cu surface can influence C\u2013O bond dissociation in a key selectivity-determining intermediate (e.g., oxygen-bound *CH\u2082CHO), which in turn direct the post-C\u2013C coupling pathways to ethylene versus ethanol. Combining theoretical and experimental analyses, we demonstrate that the favorability of C\u2013O bond scission is controlled by the oxygen affinity of the metal dopant on the Cu catalyst. We find that the selectivity ratio of ethylene-to-ethanol displays a volcano relationship with respect to the oxygen binding strength on the doped surfaces.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Department of Chemical and Environmental Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Li", 
        "givennames": "Zhengyuan"
      }, 
      {
        "affiliations": [
          "Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX 77005, USA"
        ], 
        "familyname": "Wang", 
        "givennames": "Peng"
      }, 
      {
        "affiliations": [
          "Electrification and Energy Infrastructures Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA"
        ], 
        "familyname": "Lyu", 
        "givennames": "Xiang"
      }, 
      {
        "affiliations": [
          "Department of Mechanical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Kondapalli", 
        "givennames": "Vamsi Krishna Reddy"
      }, 
      {
        "affiliations": [
          "Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY 11794, USA"
        ], 
        "familyname": "Xiang", 
        "givennames": "Shuting"
      }, 
      {
        "affiliations": [
          "Chemistry Division, Brookhaven National Laboratory, Upton, NY 11973, USA"
        ], 
        "familyname": "Jimenez", 
        "givennames": "Juan D."
      }, 
      {
        "affiliations": [
          "National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11971, USA"
        ], 
        "familyname": "Ma", 
        "givennames": "Lu"
      }, 
      {
        "affiliations": [
          "Department of Chemical and Environmental Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Ito", 
        "givennames": "Takeshi"
      }, 
      {
        "affiliations": [
          "Department of Chemical and Environmental Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Zhang", 
        "givennames": "Tianyu"
      }, 
      {
        "affiliations": [
          "Department of Chemical and Environmental Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Raj", 
        "givennames": "Jithu"
      }, 
      {
        "affiliations": [
          "Department of Mechanical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Fang", 
        "givennames": "Yanbo"
      }, 
      {
        "affiliations": [
          "Electrification and Energy Infrastructures Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA"
        ], 
        "familyname": "Bai", 
        "givennames": "Yaocai"
      }, 
      {
        "affiliations": [
          "Electrification and Energy Infrastructures Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA"
        ], 
        "familyname": "Li", 
        "givennames": "Jianlin"
      }, 
      {
        "affiliations": [
          "Electrification and Energy Infrastructures Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA"
        ], 
        "familyname": "Serov", 
        "givennames": "Alexey"
      }, 
      {
        "affiliations": [
          "Department of Chemical and Environmental Engineering, University of Cincinnati, Cincinnati, OH 45221, USA", 
          "Department of Mechanical and Materials Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Shanov", 
        "givennames": "Vesselin"
      }, 
      {
        "affiliations": [
          "Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, NY 11794, USA", 
          "Chemistry Division, Brookhaven National Laboratory, Upton, NY 11973, USA"
        ], 
        "familyname": "Frenkel", 
        "givennames": "Anatoly I."
      }, 
      {
        "affiliations": [
          "Chemistry Division, Brookhaven National Laboratory, Upton, NY 11973, USA"
        ], 
        "familyname": "Senanayake", 
        "givennames": "Sanjaya D."
      }, 
      {
        "email": "shize.yang@asu.edu", 
        "affiliations": [
          "Eyring Materials Center, Arizona State University, Tempe, AZ 85287, USA"
        ], 
        "familyname": "Shize", 
        "givennames": "Yang"
      }, 
      {
        "email": "tsenftle@rice.edu", 
        "affiliations": [
          "Department of Chemical and Biomolecular Engineering, Rice University, Houston, TX 77005, USA"
        ], 
        "familyname": "Senftle", 
        "givennames": "Thomas"
      }, 
      {
        "email": "jingjie.wu@uc.edu", 
        "affiliations": [
          "Department of Chemical and Environmental Engineering, University of Cincinnati, Cincinnati, OH 45221, USA"
        ], 
        "familyname": "Wu", 
        "givennames": "Jingjie"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-11-30T09:19:32.714094+00:00"
}