Catalysts are the backbone of industrial chemistry. They speed up reactions and make possible what was once impossible. Molecular recycling, room temperature electrochemical reactions to make ammonia, carbon capture – all key to our future and all dependent on catalysts. Unfortunately, catalysis is hard! Reactions have many moving parts all happening at once. There is the primary reaction of interest, followed by side-reactions. Further, intermediates and by-products may again participate as reagents leading to an even larger distribution of final products. All of these are competing for precious starting reagents and catalyst surface. Finally, beyond reagents and catalysts, there are a bevy of co-reactants designed to shift reaction equilibriums without participating in the reaction itself. The surface of the catalyst drives the reaction, but this is challenging to characterize as it changes during the reaction and can be very different from the bulk material. So, while data describing the bulk catalyst generally remains constant, the chemistry and structure of the surface are often unknown.
Melia, Hannah, and Malcolm Davidson. “AI AND CATALYSIS — THE PERFECT MATCH Special Feature.” The Catalyst Review 35, no. 1 (2022): 6–9. https://www.researchgate.net/publication/358226171_Catalysis_and_AI_-_the_perfect_match