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Model desorption--re-adsorption--reaction

This repository contains the code and data for the transport coupled microkinetic model to

  1. simulate a minimal model for the desorption--re-adsorption--reaction and
  2. The acetate selectivity mechanism also contained in https:// doi.org/10.5281/zenodo.5013854.

Content of the repository

  • model_Sel_DRAR is a python script-collection for the general model of the desorption--re-adsorption--reaction
  • model_Sel_CORAc is a python script-collection for the transport model to describe acetate selectivity during CORR and according to https://doi.org/10.5281/zenodo.5013854
  • tests contains a regression test for the model_Sel_CORAc
  • publication_plots contains scripts to run simulations and plot figures for the manuscript 10.1038/s41929-024-01177-6
  • literature_data contains experimental data in txt files used to cmopare the model and scripts to postprocess roughness from current and selectivity for the manuscript 10.1038/s41929-024-01177-6

To get started

The scripts contain minimal dependencies. Besides numpy, scipy, ase-dtu is required. You can obtain the code by cloning from this page:

cd PATHTOREPO
git clone https://github.com/hheenen/model_transport_selectivity.git

No installation script is provided, you can run the model through the plotting scripts:

cd publication_plots
python make_all_plots.py # optionally add error-bars for experimental data

Dependencies

  • numpy
  • scipy
  • ASE (atomic simulation environment)