Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

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{
  "created": "2020-09-30T13:59:31.980618+00:00", 
  "metadata": {
    "references": [
      {
        "citation": "S. Falletta, P. Gono, Z. Guo, S. Kampouri, K. Stylianou, A. Pasquarello, J. Mater. Chem. A. (2020)", 
        "url": "https://pubs.rsc.org/en/content/articlelanding/2020/ta/d0ta06028c#!divAbstract", 
        "comment": "Paper in which the method is described", 
        "doi": "10.1039/D0TA06028C", 
        "type": "Journal reference"
      }
    ], 
    "mcid": "2020.125", 
    "id": "542", 
    "is_last": true, 
    "title": "Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting", 
    "publication_date": "Oct 14, 2020, 18:59:59", 
    "edited_by": 100, 
    "_oai": {
      "id": "oai:materialscloud.org:542"
    }, 
    "version": 1, 
    "description": "We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH2 and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. For the NiO/H2O and Ni2P/H2O interfaces, we employ an explicit atomistic description of water and perform molecular dynamics simulations considering both molecular and dissociated water adsorbed at the co-catalyst surface. For the MIL-125-NH2/NiO and MIL-125-NH2/Ni2P interfaces, we rely on the concept of charge neutrality and use a scheme combining the electron affinities and the charge neutrality levels of the interface components. We provide a description of the underlying fundamental processes that is consistent with photoluminescence and intrinsic activity experiments and that supports NiO and Ni2P as suitable co-catalysts for MIL-125-NH2 as far as the hydrogen evolution reaction is concerned.", 
    "status": "published", 
    "license_addendum": null, 
    "keywords": [
      "Density functional calculations", 
      "Electronic structure of atoms & molecules", 
      "First-principles calculations", 
      "Photocatalysis", 
      "Water splitting", 
      "Metal-organic frameworks", 
      "co-catalyst", 
      "Molecular dynamics", 
      "Hydrogen evolution", 
      "MARVEL/DD4"
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "owner": 143, 
    "contributors": [
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Falletta", 
        "email": "stefano.falletta@epfl.ch", 
        "givennames": "Stefano"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Gono", 
        "email": "patrick.gono@epfl.ch", 
        "givennames": "Patrick"
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Guo", 
        "email": "zhendongguozju@gmail.com", 
        "givennames": "Zhendong"
      }, 
      {
        "affiliations": [
          "Laboratory of Molecular Simulation (LSMO), Institute of Chemical Sciences and Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Switzerland"
        ], 
        "familyname": "Kampouri", 
        "email": "stavroula.kampouri@epfl.ch", 
        "givennames": "Stavroula"
      }, 
      {
        "affiliations": [
          "Laboratory of Molecular Simulation (LSMO), Institute of Chemical Sciences and Engineering, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1951 Sion, Switzerland"
        ], 
        "familyname": "Stylianou", 
        "email": "kyriakos.stylianou@oregonstate.edu", 
        "givennames": "Kyriakos C."
      }, 
      {
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "email": "alfredo.pasquarello@epfl.ch", 
        "givennames": "Alfredo"
      }
    ], 
    "conceptrecid": "541", 
    "doi": "10.24435/materialscloud:ge-at", 
    "_files": [
      {
        "size": 415005692, 
        "key": "trajectories_MD.zip", 
        "description": "Trajectories of the most stable MD at the NiO/H2O and Ni2P/H2O interfaces", 
        "checksum": "md5:2458ddc0c529d585a610d5cb10566b10"
      }, 
      {
        "size": 26038, 
        "key": "atomic_coordinates.zip", 
        "description": "Bulk structures of NiO, Ni2P, and MIL-125-NH2", 
        "checksum": "md5:1134586073197158410a0de0790f61d2"
      }, 
      {
        "size": 7485, 
        "key": "input_files.zip", 
        "description": "Input files for electronic optimization and for the MD simulations", 
        "checksum": "md5:0abe400d452093cd9b8defac0ede60cc"
      }, 
      {
        "size": 647, 
        "key": "README.txt", 
        "description": "README file containing a description of all files in this record", 
        "checksum": "md5:6da51adb4a8820291d906c61f464071c"
      }
    ]
  }, 
  "id": "542", 
  "updated": "2020-10-14T16:59:59.866536+00:00", 
  "revision": 9
}