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


  • We thank IDRIS at Orsay, CINES at Montpellier (project 609), and PSMN at Lyon for CPU time and assistance. We also acknowledge the ANR SIRE contract (ANR-06-CIS-014) and IDECAT network for financial support.


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Figuring it out: Linear 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.