Comparison of Predictive Approaches to the Dynamics of Activated Catalytic Processes

Key Points

• The aim is to compare two approaches for constructing kinetic transition networks in catalytic reactions.
• Compared Reactive Global Optimization (RGO) and discrete path sampling (DPS).
• Tested convergence of both approaches in modeling catalytic reactions.
• Demonstrated that RGO and DPS yield comparable results in kinetic modeling.
• Observed differences in efficiency and convergence rates between the two methods.

Abstract