How Does Computational Science Enhance Catalytic Research?
The role of computational science in catalysis has grown significantly, providing insights that were previously unattainable. Computational methods, such as density functional theory (DFT) and molecular dynamics simulations, allow researchers to model catalytic processes at the atomic and molecular levels. This theoretical understanding aids in the rational design of new catalysts, predicting their behavior and guiding experimental efforts. Machine learning algorithms are also being employed to analyze large datasets, accelerating the discovery of novel catalytic materials.
