Search results for "Active sites"
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DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts
2020
Abstract The reactivity pattern of the MnO2 catalyst in the selective aerobic oxidation of benzyl alcohol is assessed by density functional theory (DFT) analysis of adsorption energies and activation barriers on a model Mn4O8 cluster. DFT calculations predict high reactivity of defective Mn(IV) sites ruling a surface redox mechanism, L-H type, involving gas-phase oxygen. Bare and promoted (i.e., CeOx and FeOx) MnOx materials with high surface exposure of Mn(IV) sites were synthesized to assess kinetic and mechanistic issues of the selective aerobic oxidation of benzyl alcohol on real catalysts (T, 333–363 K). According to DFT predictions, the experimental study shows: i) comparable activity…
Comparison of the generation II with IV heterogeneous Ziegler-Natta catalysts used in propylene polymerizations
1998
An unsupported TiCl3-based catalyst (generation II), modified with n-butyl ether and AlEt2Cl3, was compared with a MgCl2/dibutyl phthalate/AlEt3/cyclohexylmethyldimethoxysilane catalyst system (generation IV) in propylene polymerizations. The latter (magnesium-supported) was fund to be more than 20 times as active as the former and more stereospecific, but to yield PP with a lower molecular weight (Table 2). The kinetics of the polymerizations studied with either of the catalyst, and involving the determination of concentrations of active sites [C0*] and elementary reaction rate constants (Table 4) based on earlier kinetic models, showed the C0*-values in the magnesium-supported catalyst to…