Despite their potential, catalysis simulations face several challenges: - Computational Resources: High-fidelity simulations require significant computational power and time. - Model Accuracy: Simplifications and assumptions in models can lead to inaccuracies. - Scale Bridging: Simulations often struggle to bridge different length and time scales, from atomic to macroscopic levels. - Complexity of Real Systems: Real catalytic systems involve multiple components and phases, making accurate modeling difficult.
