Chemistry of oxygen ionosorption on SnO2 surfaces


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{
  "created": "2021-06-21T13:10:05.102621+00:00", 
  "metadata": {
    "publication_date": "Jun 22, 2021, 00:24:33", 
    "mcid": "2021.91", 
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    ], 
    "id": "896", 
    "title": "Chemistry of oxygen ionosorption on SnO2 surfaces", 
    "is_last": true, 
    "description": "Ionosorbed oxygen is the key player in reactions on metal-oxide surfaces. This is particularly evident for chemiresistive gas sensors, which operate by modulating the conductivity of active materials through the formation/removal of surface O-related acceptors. Herein, we carried out a detailed study of various charged oxygen species on three naturally occurring surfaces of SnO2. We employed first-principles calculations and revealed that two types of surface acceptors can form spontaneously upon the adsorption of atmospheric oxygen: (i) superoxide O2 (in 1- charged state) on the (110) and the (101) surfaces and (ii) doubly ionized O (in 2- charged state) on the (100) facet, with the experimental evidence pointing to the latter as the source of sensing response. In this dataset, we present the optimized geometries (in CIF format) of different O and O_2 adsorption configurations in the most relevant charged states.", 
    "keywords": [
      "Ionosorption model", 
      "chemiresistive sensing", 
      "charged oxygen species", 
      "surface chemistry"
    ], 
    "references": [
      {
        "comment": "Paper in which the structures are described and their are analysed", 
        "citation": "K, V. Sopiha, O. I. Malyi, C. Persson, and P. Wu, ACS Appl. Mater. Interfaces, 13 (28), 33664\u201333676 (2021)", 
        "doi": "10.1021/acsami.1c08236", 
        "url": "https://pubs.acs.org/doi/10.1021/acsami.1c08236", 
        "type": "Journal reference"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "version": 1, 
    "contributors": [
      {
        "familyname": "Sopiha", 
        "affiliations": [
          "Solar Cell Technology, Department of Materials Science and Engineering, Uppsala University, Box 534, SE-75121 Uppsala, Sweden"
        ], 
        "givennames": "Kostiantyn", 
        "email": "kostiantyn.sopiha@gmail.com"
      }, 
      {
        "familyname": "Malyi", 
        "affiliations": [
          "Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado 80309, USA"
        ], 
        "givennames": "Oleksandr", 
        "email": "OleksandrMalyi@gmail.com"
      }, 
      {
        "familyname": "Persson", 
        "affiliations": [
          "Centre for Materials Science and Nanotechnology/Department of Physics, University of Oslo, P. O. Box 1048 Blindern, NO-0316 Oslo, Norway", 
          "Division of Applied Materials Physics, Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden"
        ], 
        "givennames": "Clas", 
        "email": "clas.persson@fys.uio.no"
      }, 
      {
        "familyname": "Wu", 
        "affiliations": [
          "Entropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, 487372, Singapore"
        ], 
        "givennames": "Ping", 
        "email": "wuping@sutd.edu.sg"
      }
    ], 
    "owner": 437, 
    "edited_by": 437, 
    "conceptrecid": "895", 
    "status": "published", 
    "license_addendum": null, 
    "_oai": {
      "id": "oai:materialscloud.org:896"
    }, 
    "doi": "10.24435/materialscloud:zv-bg"
  }, 
  "updated": "2021-08-09T11:36:53.695493+00:00", 
  "id": "896", 
  "revision": 5
}