Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles

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{
  "revision": 3, 
  "id": "2583", 
  "created": "2025-03-07T12:12:57.804708+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:7d-ns", 
    "status": "published", 
    "title": "Hydroxylation-driven surface reconstruction at the origin of compressive-to-tensile stress transition in metal oxide nanoparticles", 
    "mcid": "2025.35", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "See README.txt for detailed data description", 
        "key": "mgo.zip", 
        "size": 15054218, 
        "checksum": "md5:269eafe7c092a38b601a9c1671e9864f"
      }, 
      {
        "description": "README file", 
        "key": "Readme.txt", 
        "size": 6222, 
        "checksum": "md5:1e45f7ce78fcff99d48669709936cde1"
      }
    ], 
    "owner": 969, 
    "_oai": {
      "id": "oai:materialscloud.org:2583"
    }, 
    "keywords": [
      "nanoparticles", 
      "surface stress", 
      "surface reconstruction", 
      "XRD", 
      "MARVEL/P1"
    ], 
    "conceptrecid": "2582", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "http://arxiv.org/abs/2503.04254", 
        "comment": "Preprint where the data is discussed", 
        "citation": "Y. Hu, V. Turlo, ArXiv (2025)"
      }
    ], 
    "publication_date": "Mar 07, 2025, 14:52:30", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2583", 
    "description": "Experiments reveal negative (non-Laplacian) surface stresses in metal oxide nanoparticles, partly associated with humidity during fabrication and annealing. Using a neural network interatomic potential for MgO, we prove that water adsorption induces surface hydroxylation, shifting facets from {100} to {110} to {111} and switching the average surface stress from positive to negative. Predicted lattice strains versus nanoparticle size agree well with experiments, clarifying experimental correlations. The new framework informs broad applications in catalysis, sensors, batteries, and biomedicine.", 
    "version": 1, 
    "contributors": [
      {
        "email": "yang.hu@empa.ch", 
        "affiliations": [
          "Laboratory for Advanced Materials Processing, Empa - Swiss Federal Laboratories for Materials Science and Technology, Thun, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials MARVEL, Empa, Thun, Switzerland"
        ], 
        "familyname": "Hu", 
        "givennames": "Yang"
      }, 
      {
        "email": "vladyslav.turlo@empa.ch", 
        "affiliations": [
          "Laboratory for Advanced Materials Processing, Empa - Swiss Federal Laboratories for Materials Science and Technology, CH-3603 Thun, Bern, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials MARVEL, Empa, Thun, Switzerland"
        ], 
        "familyname": "Turlo", 
        "givennames": "Vladyslav"
      }
    ], 
    "edited_by": 969
  }, 
  "updated": "2025-03-07T14:07:59.317378+00:00"
}