Limits to scaling relations between adsorption energies?


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{
  "metadata": {
    "title": "Limits to scaling relations between adsorption energies?", 
    "references": [
      {
        "comment": "Paper in which the data is described.", 
        "citation": "Vijay S, Kastlunger G, Chan K, N\u00f8rskov J. Limits to scaling relations between adsorption energies? Journal of Chemical Physics 156(23), 231102 (2022)", 
        "doi": "10.1063/5.0096625", 
        "url": "https://aip.scitation.org/doi/full/10.1063/5.0096625", 
        "type": "Journal reference"
      }
    ], 
    "_files": [
      {
        "description": "AiiDA archive containing the files needed to reproduce the results from the manuscript.", 
        "key": "limits_to_scaling.zip", 
        "checksum": "md5:1b90c06332b3bceec46856725b47ab63", 
        "size": 2463415241
      }
    ], 
    "keywords": [
      "Catalysis", 
      "Scaling Relations", 
      "d-band model"
    ], 
    "status": "published", 
    "mcid": "2022.145", 
    "publication_date": "Nov 10, 2022, 15:26:59", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "is_last": true, 
    "version": 1, 
    "doi": "10.24435/materialscloud:m2-fp", 
    "conceptrecid": "1362", 
    "edited_by": 576, 
    "_oai": {
      "id": "oai:materialscloud.org:1363"
    }, 
    "description": "Linear scaling relations have led to an understanding of trends in catalytic activity and selectivity of many reactions in heterogeneous and electro-catalysis. Yet, linear scaling between the chemisorption energies of any two small molecule adsorbates is not guaranteed. A prominent example is the lack of scaling between the chemisorption energies of carbon and oxygen on transition metal surfaces. In this work, we show that this lack of scaling originates from different re-normalised adsorbate valence energies of lower-lying oxygen versus higher-lying carbon. We develop a model for chemisorption of small molecule adsorbates within the d-band model by combining a modified form of the Newns-Anderson hybridisation energy with an effective orthogonalization term. We develop a general descriptor to a priori determine if two adsorbates are likely to scale with each other. This record contains the AiiDA archive required to reproduce all calculations in the manuscript.", 
    "owner": 499, 
    "contributors": [
      {
        "email": "vijays@fysik.dtu.dk", 
        "givennames": "Sudarshan", 
        "familyname": "Vijay", 
        "affiliations": [
          "CatTheory, Department of Physics, Technical University of Denmark, DK-2800, Kgs. Lyngby, Denmark"
        ]
      }, 
      {
        "email": "geokast@dtu.dk", 
        "givennames": "Georg", 
        "familyname": "Kastlunger", 
        "affiliations": [
          "CatTheory, Department of Physics, Technical University of Denmark, DK-2800, Kgs. Lyngby, Denmark"
        ]
      }, 
      {
        "email": "kchan@fysik.dtu.dk", 
        "givennames": "Karen", 
        "familyname": "Chan", 
        "affiliations": [
          "CatTheory, Department of Physics, Technical University of Denmark, DK-2800, Kgs. Lyngby, Denmark"
        ]
      }, 
      {
        "email": "jkno@dtu.dk", 
        "givennames": "Jens", 
        "familyname": "N\u00f8rskov", 
        "affiliations": [
          "CatTheory, Department of Physics, Technical University of Denmark, DK-2800, Kgs. Lyngby, Denmark"
        ]
      }
    ], 
    "id": "1363"
  }, 
  "revision": 6, 
  "created": "2022-05-30T09:24:00.320080+00:00", 
  "updated": "2022-11-10T14:26:59.797188+00:00", 
  "id": "1363"
}