DFT-Modeling of Hydrogen Adsorption on Fe8O12 and Cr8O12 Clusters in Dehydrogenation of Cumol, Ethylbenzole, Propane and Ethane

The reactions of dehydrogenation of ethane to ethylene, propane to propylene, ethylbenzene to styrene, and cumene to α-methylstyrene on the surface of iron and chromium oxide clusters have been studied using quantum chemical modeling. The calculation of sequential two-step adsorption of hydrogen on different active centers of iron and chromium oxide clusters modeling the nanoparticles under study was carried out. According to the analysis of the obtained data, intermediates and products of adsorption complexes on the oxygen active centers of iron and chromium oxide clusters have higher energy stability, which suggests that dehydrogenation reactions proceed through the oxygen active centers of iron and chromium nanoparticles. In addition, a stronger tendency of the iron oxide cluster to form bonds with hydrogen atoms was established, which correlates with experimental data where oxidized iron nanoparticles were reduced during dehydrogenation reactions.