Scaling relations and dynamical predictiveness of electric dipole strength on 2e- ORR catalytic property

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 1199, 
    "_oai": {
      "id": "oai:materialscloud.org:2269"
    }, 
    "description": "Efficient O\u2082 reduction to H\u2082O\u2082, vital for energy conversion and environmental cleanup, relies on precise control of heterogeneous catalysts interacting with reaction species. Through high-throughput density functional theory calculations, consisting of 369 single atom catalysts, we identified the polarized descriptor (electric dipole strength) on two-dimensional carbon materials, revealing insights into the catalytic effect of support polarization. Surprisingly, this descriptor exhibits advanced scaling relationships towards H\u2082O\u2082 synthesis, incorporating factors such as active metals, coordination environments, and surface curvatures, highlighting its widespread significance. Furthermore, it demonstrates reliable predictability for O\u2082 adsorption in dynamic water environments, with optimal reactivity observed within the range of -1.40 to -1.00 e\u00b7\u00c5, as confirmed by dynamic and static simulations of the 2e- pathway of O\u2082 reduction. In essence, these findings offer valuable insights for the rational design of electrocatalysts tailored for selective O\u2082 reduction.", 
    "mcid": "2024.110", 
    "id": "2269", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "Wei Zhang,Zhijun Wu,  Yin-xiao Sheng,  Fu-li Sun, Wen-xian Chen, Gui-lin Zhuang, submitted to Journal of Catalysis.", 
        "type": "Journal reference"
      }
    ], 
    "doi": "10.24435/materialscloud:kj-td", 
    "keywords": [
      "Support polarization", 
      "Density functional theory calculations", 
      "Oxygen reduction reaction", 
      "Electric dipole strength"
    ], 
    "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": "Zhang", 
        "givennames": "Wei"
      }, 
      {
        "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": "Wu", 
        "givennames": "Zhijun"
      }, 
      {
        "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": "Sheng", 
        "givennames": "Yin-xiao"
      }, 
      {
        "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": "Chen", 
        "givennames": "Wen-xian"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Functional Molecular Solids Ministry of Education, College of Chemistry and Materials Science, Anhui Normal University, Wuhu 241002, Anhui, P.R. China.", 
          "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", 
        "email": "glzhuang@zjut.edu.cn", 
        "givennames": "Gui-lin"
      }
    ], 
    "conceptrecid": "2268", 
    "version": 1, 
    "publication_date": "Jul 23, 2024, 09:54:20", 
    "is_last": true, 
    "status": "published", 
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        "description": "This file contains CONTCAR files from VASP calculations. For a more detailed introduction, please refer to README.txt.", 
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    "title": "Scaling relations and dynamical predictiveness of electric dipole strength on 2e- ORR catalytic property"
  }, 
  "id": "2269", 
  "updated": "2024-07-23T07:54:20.193383+00:00", 
  "created": "2024-07-20T06:31:33.351764+00:00", 
  "revision": 9
}