Dual activation and C-C coupling on single atom catalyst for CO₂ photoreduction

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{
  "revision": 9, 
  "id": "1983", 
  "created": "2023-11-19T15:14:14.136636+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:hd-qb", 
    "status": "published", 
    "title": "Dual activation and C-C coupling on single atom catalyst for CO\u2082 photoreduction", 
    "mcid": "2023.178", 
    "license_addendum": "Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.", 
    "_files": [
      {
        "description": "This file contains material structure data and analysis data. For a more detailed introduction, please refer to README.txt.", 
        "key": "All-date.zip", 
        "size": 22973973, 
        "checksum": "md5:502f23474c9762a3fac9254166199035"
      }, 
      {
        "description": "README file explaining the contents of all others.", 
        "key": "README.txt", 
        "size": 1307, 
        "checksum": "md5:fc9f1d2a7807a96f498c52800793eb80"
      }
    ], 
    "owner": 1199, 
    "_oai": {
      "id": "oai:materialscloud.org:1983"
    }, 
    "keywords": [
      "dual activation", 
      "CO2 photoreduction", 
      "single-atom catalyst", 
      "C-C coupling"
    ], 
    "conceptrecid": "1982", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "F. Sun, C. Lin, W. Zhang, Q. Chen, W. Chen, X. Li, G. Zhuang, To be submitted, 2023"
      }
    ], 
    "publication_date": "Nov 20, 2023, 12:29:42", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1983", 
    "description": "An excellent single-atomic photocatalyst, Ti@C\u2084N\u2083, is theoretically found to effectively convert CO\u2082 to C\u2082H\u2086 by density functional theory (DFT) calculations and non-adiabatic molecular dynamics (NAMD) simulations. The Ti@C\u2084N\u2083 photocatalyst has remarkable stability both thermally, chemically, and mechanically. Electronically, it has strong absorption properties, suitable band positions, and a long photogenerated electron lifetime, allowing photogenerated electrons to migrate to the surface. Notably, the high-valence active site effectively activates two CO\u2082 through dual activation: Under light irradiation, the weakly adsorbed CO\u2082 undergoes photo-induced activation by the photoelectron of conduction band minimum (CBM); without light, the high Lewis acidity of the Ti site induces CO\u2082 activation through back-donating \u03c0-bond. Contrast simulation results uncovered that dual activation of CO\u2082 is attributed to the thermal and photonic synergy. Furthermore, two activated CO\u2082 species under light easily couple to form oxalate with the barrier of 0.19 eV, and further reduced to C\u2082H\u2086 with a low activation energy of 1.09 eV.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China."
        ], 
        "familyname": "Sun", 
        "givennames": "Fu-li"
      }, 
      {
        "affiliations": [
          "H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China."
        ], 
        "familyname": "Lin", 
        "givennames": "Cun-biao"
      }, 
      {
        "affiliations": [
          "H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China."
        ], 
        "familyname": "Zhang", 
        "givennames": "Wei"
      }, 
      {
        "affiliations": [
          "Surface Lab 10, Institute of Physics, Chinese Academy of Sciences, P.R. China."
        ], 
        "familyname": "Chen", 
        "givennames": "Qing"
      }, 
      {
        "affiliations": [
          "H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China."
        ], 
        "familyname": "Chen", 
        "givennames": "Wen-xian"
      }, 
      {
        "affiliations": [
          "H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China."
        ], 
        "familyname": "Li", 
        "givennames": "Xiao-nian"
      }, 
      {
        "email": "glzhuang@zjut.edu.cn", 
        "affiliations": [
          "H-PSI Computational Chemistry Lab, Institute of Industrial Catalysis, State Key Laboratory Breeding Base of Green-Chemical Synthesis Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, P.R. China."
        ], 
        "familyname": "Zhuang", 
        "givennames": "Gui-lin"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-11-20T11:29:43.003865+00:00"
}