Modeling in catalysis comes with several challenges:
1. Complexity of Reactions: Catalytic reactions often involve multiple steps, intermediates, and by-products, making the modeling process highly complex. 2. Data Availability: Reliable experimental data is crucial for model validation, but such data can be scarce or difficult to obtain. 3. Computational Resources: High-fidelity models, especially those based on ab initio calculations, require significant computational power. 4. Parameter Estimation: Determining accurate kinetic parameters and thermodynamic properties is often challenging and time-consuming.
