Reduced graphene oxide membrane models for hydrogen storage

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{
  "created": "2025-03-26T13:18:29.066602+00:00", 
  "revision": 5, 
  "updated": "2025-03-27T08:37:22.789265+00:00", 
  "id": "2611", 
  "metadata": {
    "is_last": true, 
    "doi": "10.24435/materialscloud:y0-9z", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "Zacharias G. Fthenakis, Francesco Delfino, Mauro Sgroi, Valentina Tozzinia, Luca Bellucci (in preparation)", 
        "type": "Journal reference"
      }
    ], 
    "description": "A database of 600 atomistic models of reduced graphene oxide (rGO) and hydrogenated rGO (H-rGO) was constructed, comprising 120 rGO and 480 H-rGO structures. The dataset spans a broad range of oxygen concentrations, \u2013O\u2013:\u2013OH (epoxy/ether to hydroxyl) ratios, and hydrogenation levels. The database is designed for applications in computational modeling, machine learning, and structure\u2013property analyses. The models were generated following a three-step simulation protocol:\n \u2013 Step 1 | Generation of Pseudo-GO Models: Graphene sheets were functionalized with oxygen groups (\u2013O\u2013 or \u2013OH), randomly distributed according to three \u2013O\u2013:\u2013OH ratios (25:75, 50:50, and 75:25). Functionalization was applied symmetrically on both sides of the sheet, avoiding adjacent carbon atoms.\n \u2013 Step 2 | Thermal Reduction: Each pseudo-GO structure was subjected to annealing at four different temperatures (1000, 1500, 2000, and 2500 K). After initial relaxation at 300 K, the models were heated, equilibrated, annealed back to room temperature, and re-optimized. This step produced 120 rGO models exhibiting a range of oxygen contents, functional group distributions, and defect patterns.\n \u2013 Step 3 | Hydrogenation of rGO Models: rGO models were exposed to atomic hydrogen using a combined Grand Canonical Monte Carlo and molecular dynamics (GCMC/MD) scheme at 300 K and four hydrogen pressures (1, 2, 4, and 8 bar). Hydrogenation was performed with 50 GCMC exchange steps every 1 ps of MD, followed by relaxation and removal of unstable species. This step generated 480 H-rGO models with varying hydrogen coverage and bonding configurations.\nAll simulations were performed using the LAMMPS software package with the ReaxFF reactive force field.", 
    "mcid": "2025.47", 
    "status": "published", 
    "contributors": [
      {
        "email": "luca.bellucci@nano.cnr.it", 
        "affiliations": [
          "Istituto Nanoscienze del Consiglio Nazionale delle Ricerche (CNR-NANO), NEST-SNS, Piazza San Silvestro, 12, Pisa, 56127, Italy"
        ], 
        "givennames": "Luca", 
        "familyname": "Bellucci"
      }, 
      {
        "email": "valentina.tozzini@nano.cnr.it", 
        "affiliations": [
          "Istituto Nanoscienze del Consiglio Nazionale delle Ricerche (CNR-NANO), NEST-SNS, Piazza San Silvestro, 12, Pisa, 56127, Italy"
        ], 
        "givennames": "Valentina", 
        "familyname": "Tozzini"
      }, 
      {
        "affiliations": [
          "Istituto Nanoscienze del Consiglio Nazionale delle Ricerche (CNR-NANO), NEST-SNS, Piazza San Silvestro, 12, Pisa, 56127, Italy"
        ], 
        "givennames": "Zacharias", 
        "familyname": "Fthenakis"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and NIS-INSTM, University of Turin, Via Pietro Giuria 7, Torino, 10125, Italy"
        ], 
        "givennames": "Mauro Francesco", 
        "familyname": "Sgroi"
      }, 
      {
        "affiliations": [
          "Istituto Nanoscienze del Consiglio Nazionale delle Ricerche (CNR-NANO), NEST-SNS, Piazza San Silvestro, 12, Pisa, 56127, Italy"
        ], 
        "givennames": "Francesco", 
        "familyname": "Delfino"
      }
    ], 
    "edited_by": 576, 
    "_files": [
      {
        "description": "README", 
        "key": "README.txt", 
        "checksum": "md5:bae7766fb407761b0cb5fa156e664ecb", 
        "size": 674
      }, 
      {
        "description": "Reduced Graphene Oxide (rGO) models.", 
        "key": "rGO.tgz", 
        "checksum": "md5:a79921c8dd0e4768a084d9b0b9f23063", 
        "size": 479629
      }, 
      {
        "description": "Hydrogenated rGO (H-rGO) at 1\u202fbar and 300\u202fK", 
        "key": "H1-rGO.tgz", 
        "checksum": "md5:8a236017132aa8349013235879dccad5", 
        "size": 500795
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      {
        "description": "Hydrogenated rGO (H-rGO) at 2 bar and 300\u202fK", 
        "key": "H2-rGO.tgz", 
        "checksum": "md5:ea59499c280e6e1084ffd15bc955194a", 
        "size": 500164
      }, 
      {
        "description": "Hydrogenated rGO (H-rGO) at 4 bar and 300\u202fK", 
        "key": "H4-rGO.tgz", 
        "checksum": "md5:368343664e70c60e0eae85b1a6278e3a", 
        "size": 500851
      }, 
      {
        "description": "Hydrogenated rGO (H-rGO) at 8 bar and 300\u202fK", 
        "key": "H8-rGO.tgz", 
        "checksum": "md5:3336101eed97b6d87d941a9d80d8c411", 
        "size": 503691
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    ], 
    "owner": 337, 
    "conceptrecid": "2610", 
    "version": 1, 
    "_oai": {
      "id": "oai:materialscloud.org:2611"
    }, 
    "keywords": [
      "Reduced Graphene Oxide", 
      "Hydrogenated graphene oxide", 
      "Graphene oxide models", 
      "Functionalized carbon nanostructures"
    ], 
    "id": "2611", 
    "publication_date": "Mar 27, 2025, 09:37:22", 
    "title": "Reduced graphene oxide membrane models for hydrogen storage"
  }
}