Search results for " Catalyst"
showing 10 items of 292 documents
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.
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 …
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 …
Bifunctional Acid-Base Catalysis
2011
Acid-base catalysis with bifunctional catalysts is a very prominent catalytic strategy in both small-molecule organocatalysts as well as enzyme catalysis. In both worlds, small-molecule catalysts and enzymatic catalysis, a variety of different general acids or hydrogen bond donors are used. In this chapter, important parallels between small molecule catalysts and enzymes are discussed, and a comparison is also made to the emerging field of frustrated Lewis pair catalysis.
Direct arylation of heteroaromatic compounds with congested, functionalised aryl bromides at low palladium/triphosphane catalyst loading.
2011
International audience; A new ferrocenyl triphosphane ligand associated to palladium was found to be an efficient catalyst for the direct coupling of highly congested, functionalised aryl bromides with a variety of heteroarenes. These coupling reactions can generally be performed by using a low-loading (0.1-0.5 mol%) of the catalyst. The present protocol tolerates important and useful functional groups, which allows for further elaboration into more sophisticated heterocyclic molecules. The straightforward arylation of heteroaromatic compounds with congested ortho-substituted aryl bromides may permit further convergent syntheses of diverse ligands, biologically active molecules and molecula…
Lignin-based activated carbon-supported metal oxide catalysts in lactic acid production from glucose
2021
In this study, heterogeneous biomass-based activated carbon-supported metal oxide catalysts were prepared and tested for lactic acid production from glucose in aqueous solution. Activated carbons were produced from hydrolysis lignin by chemical (ZnCl2) or steam activation and modified with a nitric acid treatment and Sn, Al, and Cr chlorides to obtain carbon-based metal oxide catalysts. The modification of the carbon support by nitric acid treatment together with Sn and Al oxides led to an increase in lactic acid yield. The highest lactic acid yield (42%) was obtained after 20 minutes at 180 °C with the Sn/Al (5/2.5 wt.%) catalyst on steam-activated carbon treated by nitric acid. Reusabilit…