Catalytic Hydrogenation of Unsaturated Aldehydes on Pt(111): Understanding the Selectivity from First‐Principles Calculations

Coordinating the attack: A theoretical approach based on first-principles calculations and a kinetic model has shown that the partial hydrogenation of the CO or CC bonds in acrolein on a Pt(111) catalyst is controlled by the balance between the hydrogenation steps on the surface and the desorption of the partially hydrogenated products. The scheme shows the four possible surface intermediates and the two products.