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- W4229021197 abstract "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." @default.
- W4229021197 created "2022-05-08" @default.
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- W4229021197 date "2022-05-06" @default.
- W4229021197 modified "2023-09-23" @default.
- W4229021197 title "Force-based method to determine the potential dependence in electrochemical barriers" @default.
- W4229021197 doi "https://doi.org/10.26434/chemrxiv-2022-lm0f7" @default.
- W4229021197 hasPublicationYear "2022" @default.
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