Sabatier Principle Revisited: The Role of Electronic Properties in Simple Catalytic Reactions

We demonstrate the validity of the Sabatier principle for simple catalytic reactions by using conceptual density functional theory. Our results emphasize that the Sabatier principle is based on similar adsorption and desorption energies, with the electronegativity of catalysts, reactants, and products having a decisive influence. The chemical hardnesses are of minor importance and mainly regulate the values of the corresponding adsorption and desorption energies. To achieve the highest yields, nearly identical differences in electronegativity among catalysts, reactants, and products are of paramount significance. We validate our theoretical findings through experimental results for the isomerization of methyl eugenol and the catalytic cyclization of alkanes.