Predicting adsorption energies is important for several reasons:
1. Catalyst Design: It helps in designing catalysts with optimal binding properties for specific reactions. 2. Reaction Mechanism Understanding: It aids in understanding the mechanistic pathways of catalytic reactions. 3. Material Screening: It allows for the high-throughput screening of materials to identify promising catalytic candidates. 4. Operational Conditions: It informs the operational conditions such as temperature and pressure for optimal catalytic performance.
