How does computational chemistry help in catalyst design?
Computational chemistry offers insights into the electronic structure and reactivity of catalytic materials. By using techniques such as density functional theory (DFT) and molecular dynamics simulations, scientists can explore various catalyst compositions and structures. These methods help in predicting how different materials will interact with reactants, allowing for the rational design of catalysts with enhanced performance. Additionally, computational screening can identify promising catalyst candidates before they are synthesized in the lab, saving both time and resources.
