Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Bronsted-Evans-Polanyi Relations: A Theoretical Insight

International audienceLinear relations are found when the energies of the transition states (equation image) are plotted against those of the precursor states (equation image) for the hydrogenation of unsaturated aldehydes on platinum (see picture, FS=final state). This relation allows a quick and accurate determination of the energy barriers of the reaction when changing the chemical environment of the reactive center