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Abstract <p>The reactions of dehydrogenation of ethane to ethylene, propane to propylene, ethylbenzole to styrene, and cumene to α-methylstyrene on the surface of clusters of tungsten oxides have been studied using quantum chemical simulation. The calculation of sequential two-stage hydrogen adsorption on various active centers of clusters of tungsten oxides W<sub>2</sub>O<sub>3</sub>, WO<sub>2</sub>, WO<sub>3</sub>, modeling the studied nanoparticles WO<sub><i>x</i></sub>, is carried out. According to the analysis of the data obtained, intermediates and products of adsorption complexes on the oxygen active centers of tungsten oxide clusters have greater energy stability, which suggests the occurrence of dehydrogenation reactions through the oxygen active centers of oxidized tungsten nanoparticles.</p>

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DFT Modeling of Hydrogen Adsorption on W8O12, W8O16, W8O24 Clusters in Dehydrogenation of Cumene, Ethylbenzole, Propane and Ethane

  • 期刊论文

  • 发表日期：

    2025年6月1日

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

摘要

Abstract

The reactions of dehydrogenation of ethane to ethylene, propane to propylene, ethylbenzole to styrene, and cumene to α-methylstyrene on the surface of clusters of tungsten oxides have been studied using quantum chemical simulation. The calculation of sequential two-stage hydrogen adsorption on various active centers of clusters of tungsten oxides W2O3, WO2, WO3, modeling the studied nanoparticles WOx, is carried out. According to the analysis of the data obtained, intermediates and products of adsorption complexes on the oxygen active centers of tungsten oxide clusters have greater energy stability, which suggests the occurrence of dehydrogenation reactions through the oxygen active centers of oxidized tungsten nanoparticles.