From Atoms to Performance: Bridging Structure and Catalytic Evolution

Abstract 
Predictive catalyst design relies on establishing fundamental structure-property relationships that  effectively translates atomic-scale geometries and their electronic structure into macroscopic measurables like activity, selectivity, and stability. The current framework demonstrates how binding energies of  complex reaction intermediates can be linked to simple descriptors from which predictive activity,  selectivity, and stability maps can be constructed. This conventional picture oftentimes assumes static model surface architectures whereas catalysts under realistic reaction conditions undergo continuous structural evolution - including surface reconstruction, active-site remodeling, and phase transformations. In this presentation we shall bridge the gap between traditional static scaling relations and dynamic  material behavior. By introducing a coordination and site-specific framework we show how surface  dynamics can be incorporated into the descriptor framework and ultimately how local coordination  environments govern both catalytic activity and materials durability.