Comparative properties of transition metal catalysts inferred from activation energies of elementary steps of catalytic reactions

Experimental and calculated values of the activation energies of elementary steps provide insight into the mechanisms of many important catalytic reac tions. The collections of these values also present an opportunity to apply knowledge discovery techniques in order to find more general qualitative p atterns that are implicit in the data. Here, we apply classical hierarchica l clustering and recently developed classification profiling methods to 168 steps and activation energies relevant to carbon dioxide re-forming of met hane, compiled for eight different transition metal catalysts. The core fra gments of the 168 transition states are defined and used as features. These methods and features address the basic questions of what the similarities and differences among catalysts are and why they are similar or different. The consistency of the results with experimental observations suggests that the methods are reliably predictive.