What is the Importance of Computational Modeling in Catalysis?
Computational modeling, including density functional theory (DFT) and molecular dynamics, has become a powerful tool in catalysis research. These methods enable the prediction of catalytic behavior by simulating interactions at the atomic and molecular levels. Computational studies can identify active sites, reaction mechanisms, and energy barriers, providing valuable insights that guide the design of new catalysts. Moreover, high-throughput computational screening accelerates the discovery of promising catalytic materials by evaluating numerous candidates in silico before experimental validation.
