What are the Advantages of Using Ab Initio Methods in Catalysis?
The main advantages are:
Accuracy: They provide a detailed and accurate description of the electronic structure, which is crucial for understanding catalytic processes. Predictive Power: These methods can predict the behavior of new catalysts, potentially reducing the need for extensive experimental testing. Insights into Mechanisms: They offer a deeper understanding of reaction mechanisms at the atomic level, helping to identify rate-limiting steps and optimize catalyst design.
