High-performance NiOOH/FeOOH electrode for OER catalysis


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{
  "updated": "2021-01-04T09:59:03.088312+00:00", 
  "revision": 9, 
  "metadata": {
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:ex-va", 
    "owner": 77, 
    "title": "High-performance NiOOH/FeOOH electrode for OER catalysis", 
    "conceptrecid": "693", 
    "description": "The outstanding performance of NiOOH/FeOOH-based oxygen evolution reaction (OER) catalysts is rationalized in terms of a bifunctional mechanism involving two distinct active sites. In this mechanism, the OOH_ads reaction intermediate, which unfavorably affects the overall OER activity due to the linear scaling relationship, is replaced by O2 adsorbed at the active site on FeOOH, and H_ads adsorbed at the NiOOH substrate. Here, we use the computational hydrogen electrode method to assess promising models of both the FeOOH catalyst and the NiOOH hydrogen acceptor. These two materials are interfaced in various ways to evaluate their performance as bifunctional OER catalysts. In some cases, overpotentials as low as 0.16 V are found, supporting the bifunctional mechanism as a means to overcome the limitations imposed by linear scaling relationships.", 
    "version": 1, 
    "keywords": [
      "bifunctional mechanism", 
      "oxygen evolution reaction", 
      "free energy steps", 
      "density functional theory", 
      "linear scaling relationships", 
      "EPFL", 
      "MARVEL/DD3"
    ], 
    "_oai": {
      "id": "oai:materialscloud.org:694"
    }, 
    "is_last": true, 
    "mcid": "2021.2", 
    "_files": [
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        "key": "README.txt", 
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        "size": 1662
      }, 
      {
        "description": "Relaxed geometries (in .xyz format) for all NiOOH structures", 
        "key": "NiOOH.zip", 
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        "size": 85247
      }, 
      {
        "description": "Relaxed geometries (in .xyz format) for all FeOOH structures", 
        "key": "FeOOH.zip", 
        "checksum": "md5:25ef5f46764e2e23534704643f557919", 
        "size": 89731
      }, 
      {
        "description": "Relaxed geometries (in .xyz format) for all joint NiOOH/FeOOH structures", 
        "key": "joint_NiOOH_FeOOH.zip", 
        "checksum": "md5:3425b5baebfb67e2735c2d0415c01f91", 
        "size": 217876
      }, 
      {
        "description": "CP2K input file showing all relevant simulation settings", 
        "key": "input.inp", 
        "checksum": "md5:bf6c416d1c239475e3e53d1995ba08af", 
        "size": 2913
      }, 
      {
        "description": "Python script which calculates all free energy steps", 
        "key": "CHE.py", 
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        "size": 39391
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    ], 
    "references": [
      {
        "citation": "P. Gono, A. Pasquarello (in preparation)", 
        "type": "Journal reference"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "status": "published", 
    "publication_date": "Jan 04, 2021, 10:59:02", 
    "contributors": [
      {
        "familyname": "Gono", 
        "affiliations": [
          "Chair of Atomic Scale Simulation (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "patrick.gono@epfl.ch", 
        "givennames": "Patrick"
      }, 
      {
        "familyname": "Pasquarello", 
        "affiliations": [
          "Chair of Atomic Scale Simulation (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "alfredo.pasquarello@epfl.ch", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 100, 
    "id": "694"
  }, 
  "created": "2020-12-26T18:22:39.538934+00:00", 
  "id": "694"
}