Charged adsorbates on metallic surfaces from periodic to open boundary conditions

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{
  "updated": "2025-05-26T11:10:42.846368+00:00", 
  "revision": 6, 
  "created": "2024-11-18T09:36:37.558078+00:00", 
  "metadata": {
    "license": "Creative Commons Attribution 4.0 International", 
    "description": "Understanding the thermodynamics of adsorbates on surfaces is central to many (electro)catalysis applications. In first-principles calculations, additional challenges arise when considering charged adsorbates owing to long-range electrostatic interactions in the in-plane and normal directions. Here, we derive an analytical correction to obtain the energy profiles of individual charged adsorbates on metallic surfaces from finite-cell calculations in periodic boundary conditions. The method is illustrated by calculating the adsorption energy profiles of Li+, Na+, and K+ on graphite from first-principles, highlighting the very slow convergence with system size of the periodic calculations and the need to correctly recover the infinite limit.\nIn this record, we provide the generic input file used to generate the calculated energies of Fig. 4.", 
    "owner": 950, 
    "keywords": [
      "DFT", 
      "Electrochemistry", 
      "Charged defects", 
      "Surface / interface"
    ], 
    "conceptrecid": "2445", 
    "publication_date": "May 26, 2025, 13:10:42", 
    "is_last": true, 
    "doi": "10.24435/materialscloud:1n-sa", 
    "version": 1, 
    "id": "2446", 
    "_oai": {
      "id": "oai:materialscloud.org:2446"
    }, 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "N. BONNET, N. MARZARI, JCTC (to be submitted)"
      }
    ], 
    "title": "Charged adsorbates on metallic surfaces from periodic to open boundary conditions", 
    "contributors": [
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Bonnet", 
        "givennames": "Nicephore", 
        "email": "nicephore.bonnet@epfl.ch"
      }, 
      {
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola", 
        "email": "nicola.marzari@epfl.ch"
      }
    ], 
    "license_addendum": null, 
    "mcid": "2025.86", 
    "_files": [
      {
        "size": 4147, 
        "key": "input_file.in", 
        "checksum": "md5:ca57a5d2898fae001831d0fa079a71af", 
        "description": "Typical Quantum ESPRESSO input file of graphite slab + Li+ system used to generate the calculated energies of Fig. 4. Here the slab contains 3 layers in the 3x2 cell."
      }
    ], 
    "status": "published", 
    "edited_by": 576
  }, 
  "id": "2446"
}