Role assignment in catalysis typically involves several steps:
Characterization: Detailed analysis of the catalyst's physical and chemical properties using techniques like X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier-transform infrared spectroscopy (FTIR). Mechanistic Studies: Investigating the reaction mechanism to identify which steps occur at the active site and how different components interact. Theoretical Modelling: Computational methods such as density functional theory (DFT) to predict the behavior of catalysts and guide the design of new materials. Experimental Validation: Conducting laboratory experiments to test the proposed roles and refine the catalyst design based on observed performance.
