Why is Computational Design Important in Catalysis?
Traditional experimental methods for developing new catalysts can be time-consuming and expensive. Computational design accelerates this process by allowing researchers to
simulate reactions and screen potential catalysts before synthesizing them in the lab. This not only saves resources but also provides insights into the fundamental mechanisms of catalysis that are difficult to obtain experimentally.
Accuracy and Reliability: Computational predictions must be accurate and reliable, which can be challenging due to the complexity of catalytic systems.
Computational Cost: High-level calculations can be computationally expensive and time-consuming.
Model Limitations: Simplifications and approximations are often necessary, which can affect the accuracy of results.
These advancements will enable more accurate predictions and faster discovery of new and improved catalysts, thereby significantly impacting various industries, including energy, pharmaceuticals, and environmental protection.
