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

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<oai_dc:dc xmlns:dc="" xmlns:oai_dc="" xmlns:xsi="" xsi:schemaLocation="">
  <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: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:publisher>Materials Cloud</dc:publisher>
  <dc:rights>Creative Commons Attribution 4.0 International</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>