What role does computational chemistry play in catalysis research?
Computational chemistry is integral to modern catalysis research. It allows scientists to model and predict the behavior of catalysts before they are synthesized in the lab. Techniques such as density functional theory (DFT) enable the exploration of reaction pathways and the identification of transition states, which are crucial for understanding and optimizing catalytic processes. This predictive capability accelerates the discovery of new catalysts and helps in tailoring their properties for specific applications.
