Addressing the question of the nature of the active site has been a central challenge in various types of catalysis (thermal heterogeneous, electrocatalysis, etc.) for a long time. With the advent of modern instrumentation providing atomic-scale information about catalytic surfaces, including under reaction conditions, and powerful spectroscopies combined with ever-increasing computational speed enabling extensive electronic structure calculations, addressing the question on the nature of the active site has become more viable. In this talk, we will discuss examples of catalytic reactions, whereby a combination of reaction kinetics and characterization experiments with microkinetic modeling, informed by first-principles calculations, allows the derivation of insights on: (i) reaction mechanism at the elementary step level and (ii) the nature of the active site when the reaction is taking place. The role of spectator species versus active intermediates turning reactants over to products will be elucidated.
The second objective of this talk is to discuss catalyst’s stability, a property equally important to its activity and selectivity, and which often determines whether a catalytic process becomes financially viable or not.