What Role Do Computational Methods Play in Catalyst Development?
Computational methods are indispensable tools in the development of new catalysts. They allow researchers to simulate reaction pathways, predict catalyst structures, and assess the potential energy surfaces of reactions. These methods help in understanding the fundamental interactions between catalysts and reactants, providing valuable insights that inform the design of more efficient and selective catalysts. Moreover, quantum chemistry and molecular dynamics simulations are used to explore the electronic properties and dynamic behavior of catalysts.
