What Are the Challenges in Numerical Computations for Catalysis?
Although numerical computations offer significant advantages, they also come with challenges:
1. Accuracy: Ensuring the accuracy of computational models is critical. Approximations and assumptions can lead to errors, necessitating validation against experimental data. 2. Computational Cost: High-fidelity simulations, especially those involving large systems or long timescales, can be computationally expensive and time-consuming. 3. Complexity: Real catalytic systems are often complex, involving multiple components and phases. Simplifying these systems for computational feasibility while retaining essential features is challenging.
