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

<p dir="ltr">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:</p><ol><li><b>Adsorption Energy Analysis</b>: Investigating the binding energies of NO₃⁻, NO₂⁻, and other intermediates on various metal and oxide surfaces.</li><li><b>Reaction Pathway Evaluation</b>: Comparing dissociative and protonation pathways for intermediates like *NO₃, *NO₂ and *NO, analyzing their energy barriers and thermodynamic favorability.</li><li><b>pH and Potential Effects</b>: Calculating the changes in adsorption and reaction energies with varying pH and electrochemical potentials, including Pourbaix diagrams.</li><li><b>Selectivity and Faradaic Efficiency</b>: Computing selectivity metrics and correlating dissociation energies with Faradaic efficiencies for different products (e.g., NH₃, NO₂^-).</li><li><b>Data Visualization</b>: Generating plots to illustrate adsorption behaviour, energy profiles, and selectivity trends under different reaction conditions.</li></ol><p dir="ltr">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.</p><p dir="ltr"><b><i>Copyright notices:</i></b></p><p dir="ltr"><i>All data available in the present repository are covered by license </i>CC BY 4.0<i>.</i></p><p dir="ltr"><i>The Python script is covered under BSD 3-clause license (</i>Copyright © 2024 Technical University of Denmark<i>)</i></p><p> </p>