This repository contains a collection of Python scripts to reproduce the Kinetic Monte Carlo (KMC) simulations performed in the research paper titled:
"First-principles Kinetic Monte Carlo simulations for single-cluster catalysis: Study of CO₂ and CH₄ conversion on Pt/HfC"
- ZacrosTools (GitHub - hprats/ZacrosTools) version 2.1 or higher.
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write_input_files.py
Generates all Zacros input files for a (Px, Py) scan of KMC simulations for the following reactions on HfC or Pt/HfC:- Dry Reforming of Methane (DRM)
- Steam Reforming of Methane (SRM)
- Partial Oxidation of Methane (POM)
- Water-Gas Shift (WGS)
- Reverse Water-Gas Shift (RWGS)
-
plot_heatmaps.py
Creates figures with heatmaps for Turnover Frequency (TOF), selectivity, coverage, and kinetic phase diagrams based on the results of a (Px, Py) scan of KMC simulations for the above reactions on HfC or Pt/HfC.