Identify Active Sites: By mapping the electronic structure of catalysts, these models can pinpoint sites where chemical reactions are most likely to occur. Predict Adsorption Energies: Understanding how reactants adsorb onto the catalyst surface is crucial for optimizing catalytic activity. Simulate Reaction Pathways: These models can simulate possible reaction pathways, helping to identify the most efficient routes and intermediates. Optimize Catalyst Composition: By exploring different elemental compositions and structures, researchers can design catalysts with enhanced performance and stability.
