Programmable OER

Description

This repository contains the code used to generate the data in Dynamic Promotion of the Oxygen Evolution Reaction via Programmable Metal Oxides, DOI: 10.26434/chemrxiv-2024-gs6zn

If you use the code or data contained in this repository, please cite the corresponding preprint using the following citation:

@article{Gathmann2024,
author = {Sallye R. Gathmann and Christopher J. Bartel and Lars C. Grabow and Omar A. Abdelrahman and C. Daniel Frisbie and Paul J. Dauenhauer},
doi = {10.26434/chemrxiv-2024-gs6zn},
journal = {ChemRxiv},
title = {Dynamic Promotion of the Oxygen Evolution Reaction via Programmable Metal Oxides},
year = {2024}
}

Funding Acknowledgement

This work was supported as part of the Center for Programmable Energy Catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences at the University of Minnesota under award #DE-SC0023464.

Getting Started

This code was written in Julia 1.8.4 and has not been tested for compatability with newer versions of Julia. If you run into trouble using the current Julia release, v1.8.4 can be donwloaded from the old releases page.

Required packages:

CSV, DataFrames, DifferentialEquations, NBInclude, PyPlot, Trapz. To run the DRC analysis using automatic differentiation, DiffEqSensitivity and ForwardDiff are also required.

Running the code:

All functions are contained in the Base_OER_Functs.jl file. These functions can be called in the Julia REPL or a Jupyter notebook to generate data. For v1.0, we have included Run_OER_Sims.ipynb, a Jupyter notebook that contains an example of each type of simulation in the manuscript.