Scientific Background¶

The theoretical foundation of ASCICat.

Overview¶

ASCICat is grounded in established catalysis theory:

Key Concepts¶

1. Sabatier Principle - Optimal binding for activity
2. Surface Energy - Thermodynamic stability indicator
3. Weighted Aggregation - Multi-objective combination
4. Sensitivity Analysis - Robustness evaluation

References¶

• Nørskov, J. K. et al. Nat. Chem. 1, 37 (2009)
• Greeley, J. et al. Nat. Mater. 5, 909 (2006)
• Sabatier, P. Ber. Dtsch. Chem. Ges. 44, 1984 (1911)