Python Script for: "NO_X Reduction Mechanism: Thermal vs Electrochemical step"

The Python script is an analytical tool used to compute and visualize the results discussed in the manuscript titled "NO_X Reduction Mechanism: Thermal vs Electrochemical Step." The script leverages Density Functional Theory (DFT) data to explore the reaction mechanisms for nitrate (NO₃⁻) reduction on transition metal surfaces. It includes functionalities for:

1. Adsorption Energy Analysis: Investigating the binding energies of NO₃⁻, NO₂⁻, and other intermediates on various metal and oxide surfaces.
2. Reaction Pathway Evaluation: Comparing dissociative and protonation pathways for intermediates like *NO₃, *NO₂ and *NO, analyzing their energy barriers and thermodynamic favorability.
3. pH and Potential Effects: Calculating the changes in adsorption and reaction energies with varying pH and electrochemical potentials, including Pourbaix diagrams.
4. Selectivity and Faradaic Efficiency: Computing selectivity metrics and correlating dissociation energies with Faradaic efficiencies for different products (e.g., NH₃, NO₂^-).
5. Data Visualization: Generating plots to illustrate adsorption behaviour, energy profiles, and selectivity trends under different reaction conditions.

This script serves as a computational framework to validate and illustrate the mechanistic insights presented in the manuscript, aiding in the understanding of factors influencing NO₃^- reduction's efficiency and selectivity on various catalyst surfaces.

Copyright notices:

All data available in the present repository are covered by license CC BY 4.0.

The Python script is covered under BSD 3-clause license (Copyright © 2024 Technical University of Denmark)