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


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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Vijay, Sudarshan</dc:creator>
  <dc:creator>Kastlunger, Georg</dc:creator>
  <dc:creator>Gauthier, Joseph</dc:creator>
  <dc:creator>Patel, Anjli</dc:creator>
  <dc:creator>Chan, Karen</dc:creator>
  <dc:date>2022-06-15</dc:date>
  <dc: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.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2022.78</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:p4-fj</dc:identifier>
  <dc:identifier>mcid:2022.78</dc:identifier>
  <dc:identifier>oai:materialscloud.org:1365</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Electrochemical kinetics</dc:subject>
  <dc:subject>Electrochemical barriers</dc:subject>
  <dc:subject>Proton-electron transfer reactions</dc:subject>
  <dc:title>Force-based method to determine the potential dependence in electrochemical barriers</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>