Catalyst design typically involves several steps: 1. Understanding the Reaction Mechanism: Detailed knowledge of the reaction mechanism helps identify the rate-determining step and the intermediates involved. 2. Identifying the Active Site: The active site is the region of the catalyst where the reaction occurs. It could be a single atom, a cluster of atoms, or a specific surface feature. 3. Modeling and Simulation: Computational methods, such as density functional theory (DFT), can predict the properties and behavior of potential catalysts. 4. Experimental Validation: Experimental techniques, such as spectroscopy and microscopy, validate the theoretical models and provide insights into the catalyst's performance.
