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

Sudarshan Vijay1*, Georg Kastlunger1, Joseph Gauthier2,3, Anjli Patel2, Karen Chan1

1 CatTheory, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark

2 SUNCAT Center for Interface Science and Catalysis

3 Department of Chemical and Biomolecular Engineering, University of California, Berkeley

* Corresponding authors emails: vijays@fysik.dtu.dk
DOI10.24435/materialscloud:p4-fj [version v1]

Publication date: Jun 15, 2022

How to cite this record

Sudarshan Vijay, Georg Kastlunger, Joseph Gauthier, Anjli Patel, Karen Chan, Force-based method to determine the potential dependence in electrochemical barriers, Materials Cloud Archive 2022.78 (2022), doi: 10.24435/materialscloud:p4-fj.


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.

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File name Size Description
192.0 MiB 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.


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Electrochemical kinetics Electrochemical barriers Proton-electron transfer reactions

Version history:

2022.78 (version v1) [This version] Jun 15, 2022 DOI10.24435/materialscloud:p4-fj