MC simulations in catalysis typically involve the following steps: 1. Initialization: Define the catalytic system, including the positions and types of atoms or molecules. 2. Random Sampling: Generate random configurations of the system by moving atoms or molecules, changing their orientations, or altering other relevant parameters. 3. Evaluation: Calculate the energy or other relevant properties of each configuration using a suitable potential energy function. 4. Acceptance/Rejection: Decide whether to accept or reject each new configuration based on a probability criterion, often related to the Boltzmann distribution. 5. Iteration: Repeat the random sampling and evaluation steps many times to explore the configuration space thoroughly.
