Identifying the structure of supported metal catalysts using vibrational fingerprints from ab initio nanoscale models

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{
  "id": "1785", 
  "updated": "2023-06-16T14:05:06.715743+00:00", 
  "metadata": {
    "version": 1, 
    "contributors": [
      {
        "givennames": "Agustin", 
        "affiliations": [
          "ENS de Lyon, CNRS UMR 5182, Laboratoire de Chimie UMR CNRS 5182, 46 All\u00e9e d'Italie, 69364 Lyon, France"
        ], 
        "email": "agustin.salcedo@ens-lyon.fr", 
        "familyname": "Salcedo"
      }, 
      {
        "givennames": "Deniz", 
        "affiliations": [
          "Institute for Chemical Technology and Polymer Chemistry (ITCP), Karlsruhe Institute of Technology (KIT), Engesserstra\u00dfe 20, 76131 Karlsruhe, Germany"
        ], 
        "familyname": "Zengel"
      }, 
      {
        "givennames": "Florian", 
        "affiliations": [
          "Institute for Chemical Technology and Polymer Chemistry (ITCP), Karlsruhe Institute of Technology (KIT), Engesserstra\u00dfe 20, 76131 Karlsruhe, Germany"
        ], 
        "familyname": "Maurer"
      }, 
      {
        "givennames": "Maria", 
        "affiliations": [
          "Institute for Chemical Technology and Polymer Chemistry (ITCP), Karlsruhe Institute of Technology (KIT), Engesserstra\u00dfe 20, 76131 Karlsruhe, Germany"
        ], 
        "familyname": "Casapu"
      }, 
      {
        "givennames": "Jan-Dierk", 
        "affiliations": [
          "Institute for Chemical Technology and Polymer Chemistry (ITCP), Karlsruhe Institute of Technology (KIT), Engesserstra\u00dfe 20, 76131 Karlsruhe, Germany"
        ], 
        "familyname": "Grunwaldt"
      }, 
      {
        "givennames": "Carine", 
        "affiliations": [
          "ENS de Lyon, CNRS UMR 5182, Laboratoire de Chimie UMR CNRS 5182, 46 All\u00e9e d'Italie, 69364 Lyon, France"
        ], 
        "email": "carine.michel@ens-lyon.fr", 
        "familyname": "Michel"
      }, 
      {
        "givennames": "David", 
        "affiliations": [
          "ENS de Lyon, CNRS UMR 5182, Laboratoire de Chimie UMR CNRS 5182, 46 All\u00e9e d'Italie, 69364 Lyon, France"
        ], 
        "email": "david.loffreda@ens-lyon.fr", 
        "familyname": "Loffreda"
      }
    ], 
    "title": "Identifying the structure of supported metal catalysts using vibrational fingerprints from ab initio nanoscale models", 
    "_oai": {
      "id": "oai:materialscloud.org:1785"
    }, 
    "keywords": [
      "carbon monoxide", 
      "ceria", 
      "palladium", 
      "infrarred", 
      "spectroscopy"
    ], 
    "publication_date": "Jun 16, 2023, 16:05:06", 
    "_files": [
      {
        "key": "NANOPARTICLES.zip", 
        "description": "Structures of isolated Pd13 and Pd147 nanoparticles.", 
        "checksum": "md5:59a1bddcb5420f99a245f1a9e89e88c0", 
        "size": 64875
      }, 
      {
        "key": "Pd_SURFACES.zip", 
        "description": "Structures of Pd(111) and Pd(100) surfaces.", 
        "checksum": "md5:7506eb3c03c2f1db77ceee0311f5fc7b", 
        "size": 21250
      }, 
      {
        "key": "ON_CERIA.zip", 
        "description": "Structures of Pd single atoms, small clusters (Pd2-3) and nanoparticles (Pd13, Pd147) supported on CeO2(111).", 
        "checksum": "md5:951936e8e802568c2dbc31401bf3c105", 
        "size": 139476
      }, 
      {
        "key": "README.txt", 
        "description": "README file", 
        "checksum": "md5:10cf844e50cdca86a13f434256f7f375", 
        "size": 328
      }
    ], 
    "references": [
      {
        "comment": "Paper where the data is discussed", 
        "doi": "10.1002/smll.202300945", 
        "citation": "A. Salcedo, D. Zengel, F. Maurer, M. Casapu, J. Grunwaldt, C. Michel, D. Loffreda, Small 2023, 2300945", 
        "url": "https://doi.org/10.1002/smll.202300945", 
        "type": "Journal reference"
      }
    ], 
    "description": "The anharmonic infrared spectrum of adsorbed CO is simulated using density functional theory (DFT) to gain insight into the nature of Pd nanoparticles (NPs) supported on ceria. The authors systematically determine how the simulated infrared spectra are affected by CO coverage, NP size (0.5\u20131.5 nm), NP morphology (octahedral, icosahedral), and metal-support contact angle, by exploring a diversity of realistic models inspired by ab initio molecular dynamics.", 
    "status": "published", 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "1784", 
    "is_last": true, 
    "mcid": "2023.95", 
    "edited_by": 576, 
    "id": "1785", 
    "owner": 410, 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:5w-g1"
  }, 
  "revision": 8, 
  "created": "2023-06-02T13:52:59.519956+00:00"
}