What are the challenges in integrating computational chemistry with catalysis?
Despite the advantages, there are several challenges in integrating computational chemistry with catalysis:
The accuracy of computational methods depends on the quality of the underlying models and approximations. Inaccurate models can lead to incorrect predictions. Computational simulations can be resource-intensive, requiring significant computational power and time, especially for complex systems. There is often a gap between the conditions used in calculations and those in real-world catalytic processes, which can affect the applicability of the results. Interpreting the vast amount of data generated by simulations requires expertise and can be time-consuming.
