Force-based method to determine the potential dependence in electrochemical barriers

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{
  "revision": 7, 
  "id": "1365", 
  "created": "2022-05-30T13:59:44.821722+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:p4-fj", 
    "status": "published", 
    "title": "Force-based method to determine the potential dependence in electrochemical barriers", 
    "mcid": "2022.78", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Output files of DFT calculations used to generate the figures in the manuscript. Note that a combination of DFT codes were used, and is demarcated by the folder names. NOTE: The folders contains pickle files generated by ASE v. 3.20 obtained during the vibrational calculations.", 
        "key": "calculations.zip", 
        "size": 201374414, 
        "checksum": "md5:1def374f08ae486a7597d969be19f011"
      }
    ], 
    "owner": 499, 
    "_oai": {
      "id": "oai:materialscloud.org:1365"
    }, 
    "keywords": [
      "Electrochemical kinetics", 
      "Electrochemical barriers", 
      "Proton-electron transfer reactions"
    ], 
    "conceptrecid": "1364", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "doi": "10.26434/chemrxiv-2022-lm0f7", 
        "url": "https://chemrxiv.org/engage/chemrxiv/article-details/6273c30587d01fdaa1d96723", 
        "citation": "Vijay S, Kastlunger G, Gauthier JA, Patel A, Chan K. Force-based method to determine the potential dependence in electrochemical barriers. ChemRxiv. Cambridge: Cambridge Open Engage; 2022"
      }
    ], 
    "publication_date": "Jun 15, 2022, 10:22:03", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1365", 
    "description": "Determining ab-initio potential dependent energetics are critical to investigating mechanisms for electrochemical reactions. While methodology for evaluating reaction thermodynamics is established, simulation techniques for the corresponding kinetics is still a major challenge owing to a lack of potential control, finite cell size effects or computational expense. In this work, we develop a model which allows for computing electrochemical activation energies from just a handful of Density Functional Theory (DFT) calculations. The sole input into the model are the atom centered forces obtained from DFT calculations performed on a homogeneous grid composed of varying field-strengths. We show that the activation energies as a function of the potential obtained from our model are consistent for different super-cell sizes and proton concentrations for a range of electrochemical reactions. This record contains output files from all the DFT calculations needed to reproduce the figures in the manuscript.", 
    "version": 1, 
    "contributors": [
      {
        "email": "vijays@fysik.dtu.dk", 
        "affiliations": [
          "CatTheory, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark"
        ], 
        "familyname": "Vijay", 
        "givennames": "Sudarshan"
      }, 
      {
        "affiliations": [
          "CatTheory, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark"
        ], 
        "familyname": "Kastlunger", 
        "givennames": "Georg"
      }, 
      {
        "affiliations": [
          "SUNCAT Center for Interface Science and Catalysis", 
          "Department of Chemical and Biomolecular Engineering, University of California, Berkeley"
        ], 
        "familyname": "Gauthier", 
        "givennames": "Joseph"
      }, 
      {
        "affiliations": [
          "SUNCAT Center for Interface Science and Catalysis"
        ], 
        "familyname": "Patel", 
        "givennames": "Anjli"
      }, 
      {
        "affiliations": [
          "CatTheory, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark"
        ], 
        "familyname": "Chan", 
        "givennames": "Karen"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2022-06-15T08:22:03.961450+00:00"
}