Abstract In this work, density functional theory is used to study the mechanism of propane dehydrogenation over non-metallic C3N catalyst. The structure, electrostatic potential and density of state of C3N are introduced, as well as the adsorption of reactants on catalyst is studied. The propane dehydrogenation reaction is divided into the first dehydrogenation and the second dehydrogenation (deep dehydrogenation). We explore the possible dehydrogenation pathways in two-step dehydrogenation. The rate control step of the first dehydrogenation is the removal of methylene hydrogen atom from propane, and its energy barrier is 47.79?kcal/mol, which reflected the catalytic activity of the catalyst. The rate control step of deep dehydrogenation is the process of removing the first hydrogen atom of the product propylene to produce the by-product. The energy barrier is 72.80?kcal/mol, which is much larger than that of the first step of dehydrogenation, reflecting the excellent selectivity of the catalyst.Graphic Abstract
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