- Sudarshan Vijay CatTheory, Technical University of Denmark ,
- Georg Kastlunger CatTheory, Technical University of Denmark ,
- Joseph A Gauthier SUNCAT Center for Interface Science and Catalysis & Department of Chemical and Biomolecular Engineering, University of California, Berkeley ,
- Anjli Patel SUNCAT Center for Interface Science and Catalysis ,
- Karen Chan CatTheory, Technical University of Denmark
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.