computational modeling

What are the Applications of Computational Modeling in Catalysis?

Computational modeling has a wide range of applications in catalysis, including:
Catalyst Design: Predicting the most effective catalyst structures for specific reactions.
Reaction Mechanism Elucidation: Understanding the step-by-step pathways of chemical reactions on catalyst surfaces.
Optimization of Reaction Conditions: Identifying optimal temperatures, pressures, and other conditions for catalytic reactions.
Environmental Catalysis: Developing catalysts for pollution control, such as for the reduction of NOx emissions.

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