Associated content for "Selectivity Maps for Electrochemical Ethylene Oxidation to Ethylene Oxide and Ethylene Glycol"

<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.