How Does Computational Chemistry Aid in Catalyst Design?
Computational chemistry aids in catalyst design by:
Screening Materials: Predicting the properties and reactivity of various potential catalyst materials before experimental testing. Active Site Identification: Determining the active sites of catalysts where the reaction occurs, helping in the design of more efficient catalysts. Optimization: Optimizing the structure and composition of catalysts to enhance their performance. Understanding Deactivation: Studying the deactivation mechanisms of catalysts to develop more durable materials.
