What are Some Applications of Meta-GGA in Catalysis?
Meta-GGA has been successfully applied in various catalytic systems to predict and analyze:
Reaction Energies: Providing more accurate reaction energies for catalytic processes. Transition States: Better characterization of transition states, essential for understanding reaction mechanisms. Adsorption Energies: Improved predictions of adsorption energies on catalytic surfaces, which is crucial for surface-based catalysis. Electronic Properties: Enhanced accuracy in electronic properties, aiding in the design of new catalysts with desired electronic characteristics.
