What are the Challenges in QM Simulations for Catalysis?
Despite their advantages, QM simulations face several challenges:
Computational Resources: High-level QM methods require substantial computational power, which can be a bottleneck for studying large catalytic systems. Accuracy vs. Efficiency: Balancing the accuracy of the results with the computational efficiency is a constant challenge. More accurate methods are often too computationally intensive for large-scale simulations. Complexity of Catalytic Systems: Catalytic reactions often involve complex multi-step processes and interactions with the environment, making them difficult to model accurately.
