The active site is where the reaction occurs. It's crucial to identify the right composition and structure for these sites. This can be guided by:
1. Theoretical Modeling: Computational methods like Density Functional Theory (DFT) can predict how different sites interact with reactants. 2. Experimental Screening: High-throughput screening can test a wide range of materials and compositions quickly. 3. Surface Science Techniques: Techniques such as X-ray Photoelectron Spectroscopy (XPS) and Scanning Tunneling Microscopy (STM) help in understanding surface compositions and structures.
