DFT Modeling of Sequential Adsorption of Hydrogen on Active Centers on Mn₈O₁₆, Mn₈O₂₄ Clusters in Dehydrogenation of Cumene, Ethylbenzene, Propane and Ethane

Abstract— The reactions of dehydrogenation of ethane to ethylene, propane to propylene, ethylbenzene to styrene, and cumene to α-methylstyrene on the surface of clusters of manganese oxides have been studied using quantum chemical simulation. The calculations of sequential two-stage hydrogen adsorption on various active centers of clusters’ of manganese oxides MnO₂, MnO₃ were carried out. The modeling results indicate that the intermediates and adsorption complex products on the oxygen active sites of manganese oxide clusters exhibit higher energy stability. In addition, manganese oxide clusters with MnO₃ stoichiometry, which are characterized by a greater number of oxygen active sites, showed enhanced reactivity.