Identifying active species is crucial for optimizing catalyst performance. This is often achieved through a combination of experimental techniques and theoretical studies. Techniques such as X-ray diffraction (XRD), infrared spectroscopy (IR), and nuclear magnetic resonance (NMR) spectroscopy provide insights into the structure and composition of catalysts. Computational methods like density functional theory (DFT) help predict the behavior of active species and their interactions with reactants.
