What Are Some Applications of Numerical Computations in Catalysis?
Numerical computations are applied across various domains in catalysis:
1. Reaction Mechanism Elucidation: Computational studies help decipher complex reaction mechanisms, identifying key intermediates and transition states. 2. Catalyst Screening: High-throughput computational screening allows rapid evaluation of numerous catalyst candidates, accelerating the discovery of new catalysts. 3. Reactor Design: CFD simulations aid in the design and optimization of catalytic reactors, improving efficiency and reducing operational costs. 4. Environmental Catalysis: Computational methods are used to design catalysts for environmental applications, such as emission control and pollutant degradation.
