Search results for "Catalyst"
showing 10 items of 516 documents
“Release and catch” catalytic systems
2013
In this perspective article the “release and catch” catalytic system concept is discussed. A “release and catch” catalytic system is prepared by non-covalent immobilization of the catalytic moiety on a suitable support, but differently from the usual non-covalently supported catalyst, the catalytic moiety is released in solution over the course of the reaction and it is recaptured at the end of the reaction. Such a “catalyst- sponge like” or “boomerang” system allows one to combine the benefits of homogeneous and heterogeneous catalysis and can be applied to organometallic-based catalysts, organocatalysts and metal-based catalysts.
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…
DFT modelling of oxygen adsorption on the Ag-doped LaMnO3 (001) surface
2019
This study was partly financed by the State Education Development Agency of the Republic of Latvia via the Latvian State Scholarship (A.A.) and Latvia-Ukraine Project (Grant LV-UA/2018/2 to E.K.). The work of T.I. is performed under the state assignment of IGM SB RAS. Also, this research was partly supported by the Ministry of Education and Science of the Republic of Kazakhstan in the framework of the scientific and technology Program BR05236795 ‘‘Development of Hydrogen Energy Technologies in the Republic of Kazakhstan’’. The authors thank M. Sokolov for technical assistance and valuable suggestions.
Investigation of Activities for Pt-M Bimetallic Nanoparticles Catalysts on the Oxygen Reduction Reaction
2015
Bi-metallic Pt3Ni/C and Pt3Co/C electrocatalysts were successfully synthesized by a solvent free chemical vapour deposition method with a narrow particle size distribution. The results showed that the electrochemical surface area was increased by adding the additional Ni or Co to a pure Pt catalyst. Pt3Ni/C catalyst exhibited a significant enhancement of oxygen reduction reaction activity. The catalysts were characterized by EDS, XRD, HRTEM and electrochemical activity was determined using cyclic voltammetry.
Studies of structural composition distribution heterogeneity in ethylene/1-hexene copolymers using thermal fractionation technique (SSA)
2005
Abstract Investigations into the compositional heterogeneity of ethylene/1-hexene copolymers obtained with various zirconocene/MAO catalysts, either homogeneous or supported on inorganic carriers such as a complex of magnesium chloride with tetrahydrofuran or methyl alcohol, were conducted. The dependence between metallocene structure, as well as catalyst immobilization, and the compositional heterogeneity of the related products was investigated. It was found that the heterogeneity of copolymers is determined by the metallocene catalyst structure. The amount of peaks on the DSC thermograms of copolymers and their division increase with the increase of bulkiness of the ligand in the catalyt…
Effect of hydrogen on the ethylene polymerization process over Ziegler-Natta catalysts supported on MgCl2(THF)2. I. Studies of the chain-transfer rea…
2000
The effect of hydrogen on the molecular weight of polyethylene obtained over vanadium catalysts (based on VCl4 and VOCl3) supported on MgCl2(THF)2 was studied and the results were compared to those obtained for similar titanium catalysts. It was confirmed that the dependencies of the transfer reaction on the hydrogen concentration are a half-order in all investigated systems. However, the transition metal of the catalytic site affects the ratio of the transfer rate with hydrogen to the propagation rate (ktr,H/kp) and the results showed that hydrogen is a more effective agent of polyethylene molecular weight control in vanadium-based systems as compared to the titanium catalyst. © 2000 John …
Nature of activating effect of two-step polymerization of propylene
1999
The prepolymerization effect on propylene polymerization in the presence of a TiCl 3 -based catalyst, modified by di-n-buthyl ether, was studied. The influence of prepolymerization on the electron spin resonance spectra and morphology of the catalyst, as well as the properties and the morphology of both prepolymer and regular polymerization products, was investigated. The polymer morphology was evaluated through scanning electron microscopy, polymer bulk density, and particle size distribution. Some evidence of the enhancement effect of prepolymerization on the catalyst activity and stereospecificity was obtained. No influence from prepolymerization was observed on molecular weight and its …
Nature of cobalt active species in hydrodesulfurization catalysis: combined support and preparation method effects
2007
Abstract Co/γ-Al2O3, Co/SiO2, Co/MCM-41, Co/ASA and Co/S2 (amorphous aluminosilicate with Al/Si = 0.13 and with Al/Si ≈ 2, respectively) were prepared by the method of wet impregnation and by the method of precipitation in the presence of sodium carbonate. The samples were characterised by XPS, XRD and TPR. The catalytic activity was tested in the hydrodesulfurization of thiophene using a continuous flow reactor. Among the wet impregnated catalysts those supported on the amorphous and ordered mesoporous silica exhibited higher HDS activity as compared to the alumina containing supports. Particularly, the use of the mesoporous, high surface area MCM-41 support, determined the best performing…
Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)
2017
Electrocatalytic denitrification is a promising technology for the removal of NOx species in groundwater. However, a lack of understanding of the molecular pathways that control the overpotential and product distribution have limited the development of practical electrocatalysts, and additional atomic-level insights are needed to advance this field. Adsorbed NO has been identified as a key intermediate in the NOx electroreduction network, and the elementary steps by which it decomposes to NH4+, N2, NH3OH+, or N2O remain a subject of debate. Herein, we report a combined density functional theory (DFT) and kinetic Monte Carlo (kMC) study of this reaction on Pt(100), a catalytic surface that i…
Nanolayered Cobalt-Molybdenum Sulfides as Highly Chemo- and Regioselective Catalysts for the Hydrogenation of Quinoline Derivatives
2018
[EN] Herein, a general protocol for the preparation of a broad range of valuable N-heterocyclic products by hydrogenation of quinolines and related N-heteroarenes is described. Interestingly, the catalytic hydrogenation of the N-heteroarene ring is chemoselectively performed when other facile reducible functional groups, including alkenes, ketones, cyanides, carboxylic acids, esters, and amides, are present. The key to successful catalysis relies on the use of a nanolayered cobalt-molybdenum sulfide catalyst hydrothermally synthesized from earth-abundant metal precursors. This heterogeneous system displays a tunable composition of phases that allows for catalyst regeneration. Its catalytic …