Here we provide the kMC model for the NO-CO reaction system on Rh(100) and Rh(111).
The code is developed based on Python 2.7 and customized KMCLib package.
The following article concerning the construction and application of the model is under preparation:
First-principles-based kinetic Monte Carlo simulation for the NO-CO reaction system on Rh(100) and Rh(111)
Interaction: lateral-interaction parametersModel_N2O: codes for the kMC model concerning N2O-involved processesrun_N2O.py: an executable script to do kMC simulation usingModel_N2OModel_NOCO: codes for the kMC model concerning the whole NO-CO reaction systemrun_NOCO.py: an executable script to do kMC simulation usingModel_NOCOAnalysis: some executable scripts to analyze and visualize results fromrun_NOCO.pyREADME.md: a brief introduction
Model_N2O and Model_NOCO are constructed as modules. Please add the path of the directory .../kMC_NO-CO to the environment variable PYTHONPATH.
To do the simulation, please copy the run_N2O.py or run_NOCO.py script to the data-collecting directory, and modify it to provide simulation settings as instructed by comments.
run_N2O.py should be run serially, but run_NOCO.py can be run parallelly.
If the customization of the model is needed, please modify the codes in the Model_N2O or Model_NOCO directory.