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2026-09-28T11:24:08Z
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Associated content for "Selectivity Maps for Electrochemical Ethylene Oxidation to Ethylene Oxide and Ethylene Glycol"
Pauline Schütt (21957905)
Boaz Izelaar (20650334)
Jakob Kibsgaard (6229199)
Alexander Bagger (6220661)
Computational chemistry
Catalysis and mechanisms of reactions
Electrochemistry
Catalysis
Density Functional Theory (DFT)
Electrocatalysis
Ethylene Oxidation
<p dir="ltr"># Associated content for "Selectivity Maps for Electrochemical Ethylene Oxidation to Ethylene Oxide and Ethylene Glycol"</p><p><br></p><p dir="ltr">## Overview</p><p dir="ltr">This repository contains data and analysis and plotting scripts to reprodce the figures from the paper "Selectivity Maps for Electrochemical Ethylene Oxidation to Ethylene Oxide and Ethylene Glycol" (doi: ).</p><p><br></p><p dir="ltr">## Repository structure</p><p dir="ltr">The repository is organized as follows. Some directories are generated automatically when running the plotting scripts.</p><p dir="ltr">data/<br> - calculations.db # ASE database containing calculations for clean surfaces and surfaces with adsorbates</p><p dir="ltr"> - calculations.csv # Content of calculations.db in CSV format<br> - Eads.csv # Tabulated adsorption energies (surface vs. adsorbate)<br> - Gads.csv # Tabulated adsorption free energies (surface vs. adsorbate)<br> - Gads_detailed.csv # Adsorption free energies with detailed contributions<br> - barriers.csv # Calculated activation barriers using the NEB method<br> - pourbaix/ # ASE databases for varying surface coverages of Pd(111), PdO(100), PdO(101), PdO2(110) and RuO2(110) and clean surfaces used to generate Pourbaix diagrams<br> - structures/ # CIF files for all structures in calculations.db</p><p dir="ltr">plots/ # Generated figures<br> - pourbaix/ # Generated Pourbaix diagrams<br> - scalings/ # Generated scaling relation plots<br>get_eads_gads.py # Script for calculating adsorption energies and adsorption free energies from calculations.csv<br>plot_figures.py # Script for generating figures from the mansucript and SI<br>plot_pourbaix.py # Script for generating Pourbaix diagrams<br>plot_scalings.py # Script for generating scaling relation plots<br>README # Overview and instructions</p><p dir="ltr"><br></p><p dir="ltr">## Generating the figures</p><p dir="ltr">Figures can be generated by running the python scripts in the main folder:</p><p><br></p><p dir="ltr">```bash</p><p dir="ltr">python plot_figures.py</p><p dir="ltr">python plot_pourbaix.py</p><p dir="ltr">python plot_scalings.py</p><p>```</p><p><br></p><p dir="ltr">This will generate the following output:</p><p dir="ltr">- Figures 3 to 6 and Figures S5, S10, S11, S16. These figures will be stored in the 'plots' folder.</p><p dir="ltr">- Figures S17, S18 and S19. These figures will be stored in the 'plots/pourbaix' folder.</p><p dir="ltr">- Figures S1 to S4. These figures will be stored in the 'plots/scalings' folder.</p><p><br></p><p dir="ltr">The calculation of adsorption enegries and adsorption free energies based on 'calculations.db' can be reproduced by running:</p><p><br></p><p dir="ltr">```bash</p><p dir="ltr">python get_eads_gads.py</p><p>```</p><p><br></p><p dir="ltr">This will generate the files 'Eads.csv', 'Gads.csv' and 'Gads_detailed.csv' in the 'data' folder.</p><p><br></p><p dir="ltr">## Requirements</p><p><br></p><p dir="ltr">- Python (tested for 3.13.9)</p><p dir="ltr">- numpy (tested for version 2.3.4)</p><p dir="ltr">- pandas (tested for version 2.3.3)</p><p dir="ltr">- matplotlib (tested for version 3.10.7)</p><p dir="ltr">- ase (tested for version 3.26.0)</p><p><br></p><p dir="ltr">## Licenses</p><p><br></p><p dir="ltr">The files and files in the following subfolders are licensed as follows:</p><p><br></p><p dir="ltr">- data/: CC BY 4.0 (https://creativecommons.org/licenses/by/4.0/)</p><p dir="ltr">- get_eads_gads.py: BSD 3-Clause (https://opensource.org/licenses/BSD-3-Clause)</p><p dir="ltr">- plot_figures.py: BSD 3-Clause (https://opensource.org/licenses/BSD-3-Clause)</p><p dir="ltr">- plot_pourbaix.py: BSD 3-Clause (https://opensource.org/licenses/BSD-3-Clause)</p><p dir="ltr">- plot_scalings.py: BSD 3-Clause (https://opensource.org/licenses/BSD-3-Clause)</p><p><br></p><p dir="ltr">By running the scripts in this repository, you agree that any output (figures and raw data) generated by the scripts are licensed under Creative Commons Attribution 4.0 (CC BY 4.0, https://creativecommons.org/licenses/by/4.0/).</p><p><br></p><p dir="ltr">## Citation</p><p><br></p><p dir="ltr">Please cite the following when using this data repository:</p><p><br></p><p dir="ltr">Schütt, P.; Izelaar, B.; Kibsgaard, J.; Bagger, A. (2026). Associated content for "Selectivity Maps for Electrochemical Ethylene Oxidation to Ethylene Oxide and Ethylene Glycol", DOI: 10.11583/DTU.32877023.</p>
2026-09-28T11:24:08Z
dataset
Model
10.11583/DTU.32877023.v2
https://figshare.com/articles/model/Associated_content_for_Selectivity_Maps_for_Electrochemical_Ethylene_Oxidation_to_Ethylene_Oxide_and_Ethylene_Glycol_/32877023
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