optimizing composition

How to Determine the Optimal Composition?

Determining the optimal composition involves a combination of experimental studies and computational modeling. Experimental techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), and temperature-programmed desorption (TPD) can provide insights into the structure and functionality of the catalyst. Computational methods, including density functional theory (DFT) and molecular dynamics (MD) simulations, can predict how different compositions will behave under reaction conditions.

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