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Abstract <p>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 MnO<sub>2</sub>, MnO<sub>3</sub> 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 MnO<sub>3</sub> stoichiometry, which are characterized by a greater number of oxygen active sites, showed enhanced reactivity.</p>

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

  • 期刊论文

  • 发表日期：

    2026年3月4日

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  • N. V. Dokhlikova,
  • A. S. Fedotov,
  • D. Yu. Grachev

摘要

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.