Search results for "Ethylen"
showing 10 items of 2606 documents
Experimental IR study and ab initio modelling of ethylene adsorption in a MFI - type host zeolite.
2009
International audience; Different ab initio methods and experimental results are used to investigate the effect of the adsorption of one ethylene molecule on silicalite-1, a MFI type zeolite. We used simplified models to simulate a portion of a straight or sinusoidal channel of silicalite-1 at a quantum level. The calculated absorption spectra of the models are qualitatively in good agreement with the experimental FTIR spectrum of silicalite-1. Additionally we simulate the FTIR spectrum of the isolated ethylene molecule and that of an ethylene molecule in interaction with the above-mentioned zeolite models. Results are discussed depending on the method and specific basis set and compared wi…
The nickel-support interaction as determining factor of the selectivity to ethylene in the oxidative dehydrogenation of ethane over nickel oxide/alum…
2021
[EN] Nickel oxides supported on gamma-alumina (Ni-loading from 5 to 30 wt% NiO) have been synthesized and tested in the oxidative dehydrogenation (ODH) of ethane in order to determine the importance of the NiO-support interaction. The best performance was achieved by the catalyst with 15 wt% NiO; higher NiO-loadings lead to the formation of unselective bulk-like NiO and lower Ni-loadings present high proportion of free alumina surface sites. The presence of oxalic acid and/or niobium in the synthesis gel resulted in the formation of NiO particles with similar size, but higher crystallinity and reducibility than the standard 15 wt% NiO catalyst. The obtained results have revealed that, in ad…
Constrained formation of 2-(1-(arylimino)ethyl)-7-arylimino-6,6-dimethylcyclopentapyridines and their cobalt(ii) chloride complexes: synthesis, chara…
2015
A series of 2-(1-(arylimino)ethyl)-7-arylimino-6,6-dimethylcyclopentapyridine derivatives (L1-L5) was synthesized, and individually reacted with cobalt(II) chloride to form the corresponding cobalt chloride complexes (C1-C4). These compounds were characterized, and the single crystal X-ray diffraction for two representative cobalt complexes was carried out. The molecular structures indicate that 2,7-bis(arylimino)cyclopentapyridines act as tridentate ligands; however, one of the Co-N coordinative bonds is weak due to the spatial separation of nitrogen atoms. Upon activation with either MAO or MMAO, all cobalt complexes exhibit catalytic activities toward ethylene. Polymerization takes place…
Relationship between bulk phase, near surface and outermost atomic layer of VPO catalysts and their catalytic performance in the oxidative dehydrogen…
2017
Abstract A set of vanadium phosphorous oxide (VPO) catalysts, mainly consisting of (VO) 2 P 2 O 7 , VO(PO 3 ) 2 or VOPO 4 ·2H 2 O bulk crystalline phases, has been investigated for the oxidative dehydrogenation (ODH) of ethane to ethylene, a key potential reaction for a sustainable industrial and socioeconomic development. The catalytic performance on these VPO catalysts has been explained on the basis of the main crystalline phases and the corresponding surface features found by XPS and LEISS at 400 °C, i.e. within the temperature range used for ODH reaction. The catalysts based on (VO) 2 P 2 O 7 phase presented the highest catalytic activity and productivity to ethylene. Nevertheless, the…
Quantum chemistry calculations on the effect of electron confinement upon the frontier molecular orbitals of ethylene and benzene in sodalite. Implic…
1997
Abstract Quantum chemistry calculations using HF / STO-3G, CEP-41G, and 3-21G basis sets have been carried out in order to study the effect of the electron confinement of ethylene and benzene in the microporous environment existing in a sodalite cage. The electron confinement produces an increase of 1.06 and 1.31 eV at the 3-21G level in the energy of the HOMO of ethylene and benzene, respectively, when placed in the centre of the cavity with respect to the HOMO energy in the gas phase. There is an increase in the energy of the HOMO when the molecules approach the walls of the zeolite.
Conductance of potassium lodide in mixed solvents
1976
The conductance of potassium iodide has been measured in the solvents ethylene carbonate, water, methyl ethyl ketone, and pairwise mixtures of these solvents at 40°C; and ethylene carbonate-water, tetramethylene sulfone-water, dimethyl sulfoxide-water, tetrahydrofuran-water, ethylene carbonate-tetramethylene sulfone-water, ethylene carbonate-tetramethylene sulfone, and tetrahydrofuran-dimethyl sulfoxide at 25°C. For dielectric constants greater than about 60, the pairing constants KA are in the range 0.3–2.0; no correlation between KA and solvent properties could be established. For lower dielectric constants, KA increases exponentially with decreasing dielectric constant. Addition of a pro…
Oxidative dehydrogenation of ethane on diluted or promoted nickel oxide catalysts: Influence of the promoter/diluter
2020
Ti- and Nb- containing NiO catalysts have been synthesized by two different preparation methods: i) by precipitation (Me-Ni-O oxides, Me = Nb or Ti), in order to prepare promoted NiO catalysts; and ii) by wet impregnation on TiO or NbO supports, in order to prepare diluted/supported NiO catalysts. The catalysts have been also characterized and tested in the oxidative dehydrogenation of ethane. The catalytic performance of Ti- and Nb-promoted catalysts strongly depends on the composition, although in both cases the optimal one is found at similar Ti or Nb loadings (ca. 90 wt% NiO), showing similar ethylene selectivity in the ODH of ethane (ca. 90% at 10–20% ethane conversion). However, in th…
Tritylpyridinium tetrakis(pentafluorophenyl)borate as an efficient activator for “constrained-geometry” catalysts in ethylene polymerization
2004
Abstract Ethylene polymerization with linked amido-cyclopentadienyl or “constrained-geometry” titanium catalysts, Ti(η 5 :η 1 -C 5 Me 4 SiMe 2 N t Bu)X 2 (X=Me, Bz, Cl), activated by tritylpyridinium tetrakis(entafluorophenyl)borate, [Ph 3 C(NC 5 H 5 )] [B(C 6 F 5 ) 4 ], and silica-supported tritylpyridinium tetrakis(entafluorophenyl)borate (PySTB) was found to proceed with high activity. 1 H NMR spectra in CD 2 Cl 2 suggest that ([Ti(η 5 :η 1 -C 5 Me 4 ,SiMe 2 N t Bu)Me (NC 5 H 5 )] + is formed as the main cationic species. Using the heterogeneous cocatalyst PySTB in hexane, unexpectedly high ethylene polymerization activity was achieved, giving high molecular weight polyethylenes with exc…
Selective oxidative dehydrogenation of ethane over MoVSbO mixed oxide catalysts
2006
Abstract Mo–V–Sb–O mixed metal oxides were prepared, characterized and tested for the oxidative dehydrogenation of ethane (ODH). These catalysts are active and selective in the oxidative dehydrogenation of ethane to ethylene, although their catalytic performance depends strongly on the calcination temperature. The best catalytic results were obtained on samples heat-treated at 600 °C in N 2 (with selectivities to ethylene higher than 80% at ethane conversions about 65%). Moreover, a loss in the catalyst activity is initially observed on these catalysts as a consequence of modifications in the nature of the crystalline phases. Changes on the oxidation state of antimony ions on the surface of…
A dft analysis of the participation of zwitterionic tacs in polar [3+2] cycloaddition reactions
2014
A set of seven non-substituted tri-atom-components (TACs) participating in [3+2] cycloaddition (32CA) reactions has been studied using the reactivity indices defined within the conceptual DFT at the B3LYP/6-31G(d) level of theory. This series of TACs shows a zwitterionic structure and low reactivity towards ethylene. The general characteristic of these TACs is their high nucleophilic and a low electrophilic behaviour. Activation energies computed at the MPWB1K/6-311G(d) level in dichloromethane point to that non-substituted TACs react quickly toward dicyanoethylene showing their ability to react towards electron-deficient ethylenes. However, when the TACs are electrophilically activated by …