DFT Modeling of Sequential Adsorption of Hydrogen on Active Centers on Mn8O16, Mn8O24 Clusters in Dehydrogenation of Cumene, Ethylbenzene, Propane and Ethane
IF 1.4 4区 化学Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
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引用次数: 0
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.
期刊介绍：
Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.
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