Search results for "Onium"

ChemInform Abstract: Facile Synthesis and Characterization of Monocrystalline Cubic ZrO2Nanoparticles.

2008

Abstract Crystalline ZrO2 nanoparticles were prepared from zirconium isopropoxide by slow hydrolysis and subsequent hydrothermal treatment of solutions containing various amounts of sodium hydroxide at 180 °C. Whereas moderately basic solutions lead to the formation of nanoparticles of monoclinic ZrO2 with plate-like morphology, and nanoparticles of the cubic ZrO2 high-temperature polymorph with diameters of approx. 5 nm were obtained from strongly basic solutions. The morphology, structure and properties of as-synthesized nanoparticles were characterized using HRTEM, XRD, Raman spectroscopy, UV–vis, PL spectroscopy and BET measurements. The formation of both, the monoclinic and the cubic p…

Magnesium chloride modified with organoaluminium compounds as a support of the zirconocene catalyst for ethylene polymerisation

2004

Abstract This work describes the influence of the modification of the MgCl2(THF)2 and MgCl2 magnesium supports with the AlEt2Cl, MAO, AlEt3, AlMe3, and AlEt2Cl alkylaluminium compounds on heterogenisation of the bis(cyclopentadienyl) zirconium(IV) dichloride Cp2ZrCl2 catalyst. It was found that only the MgCl2(THF)2 support modified with AlEt2Cl gave the heterogeneous catalyst. On the contrary, application of a magnesium carrier modified by AlEt3, AlMe3, and MAO compounds only results in a homogeneous zirconocene catalyst.

Influence of the preparation method on the activity of ceria zirconia mixed oxides for naphthalene total oxidation

2013

Cerium/zirconium mixed oxides, with different Ce/Zr ratios, have been synthesised by a co-precipitation method using two different precipitating agents (sodium carbonate and urea) and tested for the total oxidation of naphthalene. Catalysts were characterized by N2 adsorption, XRD, Raman, TPR, XPS and DRIFTS. Ceria prepared by carbonate precipitation had low activity and this is likely to be related to the high concentration of residual surface carbonate that covers catalytic sites and inhibits reaction. For carbonate precipitation, increasing the Zr content to 1% resulted in a significant increase of activity, which is related to the decrease of surface carbonate. Increasing the Zr content…

Y:BaZrO3 Perovskite Compounds I: DFT Study on the Unprotonated and Protonated Local Structures

2011

Y-doped BaZrO(3) derivatives were studied by density functional theory (DFT) to investigate the local arrangements of the octahedral sites in Pm3m cubic frameworks. Single- and double substitution of zirconium by yttrium were considered, including in the presence of a nearby oxygen vacancy. Although the structural symmetry of undoped barium zirconate was not modified after yttrium doping, the presence of yttrium induced several differences in the oxygen sites around it, according to the local geometrical arrangement of yttrium in the host matrix. As an example, the differences between such oxygen sites were shown in the presence of a proton. In this case, different stabilization energies ch…

Y:BaZrO 3 Perovskite Compounds II: Designing Protonic Conduction by using MD Models

2011

The proton dynamics in Y-doped BaZrO(3) derivatives, in particular the different dopant environments within a Pm3m cubic framework, were studied by using classical molecular dynamics (MD) calculations. Single- and double substitution of zirconium by yttrium atoms was considered. The presence of yttrium induced variations in the surrounding oxygen sites, according to their local geometrical arrangements. The differences among such distinct oxygen sites became evident when protons interacted with them and upon changes in the temperature. So, different proton transfer pathways, which had different energy barriers, characterized the topologically different oxygen sites. The experimental proton-…

Microchemical Model for High Temperature Oxidation of Zirconium

1997

Micromechanical Approach of the High Temperature Oxidation of Zirconium

1996

On the origin of the halo stabilization

2012

Monte Carlo simulations show that charge-regulation alone can cause highly charged zirconium nanoparticles to adsorb to a similarly charged or neutral silica particle and thereby stabilizing the latter. This mechanism, referred to as halo stabilization, is quite general and applicable in a range of systems provided that pH, van der Waals forces, and dissociation constants of the charge-regulating particles are properly chosen. In our modeling we see an overall attraction at low volume fractions of nanoparticles, while at higher a repulsive barrier is created, stabilizing the microparticles and protecting them from aggregation. The charge-regulation mechanism also turns the silica surface fr…

Heterogeneous zirconocene catalyst on magnesium support MgCl2(THF)2 modified by AlEt2Cl for ethylene polymerisation

2005

Abstract The heterogeneous bis(cyclopentadienyl)zirconium(IV) dichloride catalyst of the composition MgCl2(THF)/(AlEt2Cl)0.34/(Cp2ZrCl2)0.01 as determined by FTIR, XRD, and AAS analyses was synthesised and, after activation by MAO, applied for ethylene polymerisation. The catalyst turned out to be stable and more active than those magnesium supported catalysts already known from the literature. The polyethylene produced has a relatively high molecular weight (Mw > 200,000 g/mol), a narrow and monomodal molecular weight distribution (MWD = 2.4), a bulk density of about 180 g/dm3, and monomodal particle size distribution. Application of a ternary Al(i-Bu)3/MAO/B(C6F5)3 activator decreased the…

Novel group 4b ansa-metallocene complexes with the shortest bridge: [1,1′-isopropylydene-3,3′-di-t.Bu-bis(η5-cyclopentadienyl)] Ti and Zr dichlorides

1997

Abstract Reaction of [1,1′-isopropylidene-3,3′-di-tert.butyl-bis(η5-cyclopentadienide)] dilithium with TiCl3, followed by treatment with HCl, and ZrCl4 in various solvent mixtures in the temperature range 0–50°C gives corresponding ansa-metallocene dichlorides as mixtures of the anti/syn-isomers, 1:1. The crystal and molecular structures of three of the four isomers were determined, i.e. rac(anti)-[1,1′-isopropylidene-3,3′-di-tert.butyl-bis(η5-cyclopentadienyl)]TiCl2, space group B2/b, rac(anti)-[1,1′-isopropylidene-3,3′-di-tert.butyl-bis(η5-cyclopentadienyl)]ZrCl2, space group P212121, and meso(syn)-1,1′-[isopropylidene-3,3′-di-tert.butyl-bis(η5-cyclopentadienyl)]ZrCl2, space group P21/n.