How to Get Started with KMC Simulations in Catalysis?
For researchers interested in using KMC for catalysis studies, the following steps can help get started:
1. Literature Review - Familiarize yourself with existing KMC studies in your field of interest. 2. Software Selection - Choose appropriate KMC simulation software or frameworks, such as kmos, Zacros, or custom-built codes. 3. Parameter Estimation - Gather experimental or theoretical data to estimate the required input parameters. 4. Model Development - Develop a KMC model tailored to your specific catalytic system. 5. Validation and Calibration - Validate your model against experimental data and calibrate it as necessary. 6. Simulation and Analysis - Conduct simulations and analyze the results to gain insights into the catalytic process.
