Quantum-chemical investigation of the geometric structure of the Lewis acid sites of the a-Al2O3 faces (0001), (1120) (2240). L G Gorb. Journal of Molecular Catalysis A Chemical . 1995L G Gorb.Quantum-chemical investigation of the geometric structure of the Lewis acid sites of the a-...
MINDO/3 calculations of the geometrical structure of the Lewis acid site on (0001) α-Al2O3 The relaxation of the Lewis acidic site (LAS) on the (0001) 伪-Al2O3 face was studied by the semi-empirical SCF MO LCAO method within the MINDO/3 approxima... N.N. Ilchenko and L.G. ...
The structure of these catalytic sites were suggested. Hence, the role for MgCl2 can be twofold: it is a component of a catalytic active site, and it is a support if Mg : Ti > 5. It was found in the study that the catalytic function of MgCl2 can be maintained while its suppo...
A model for agglomeration is proposed: proteins (cognors) activated by Ca2+ (cofactors) to increase their binding capacity bind the mannans (cognons) ... JX Guinard,MJ Lewis - 《Journal of the Institute of Brewing》 被引量: 1发表: 2013年 Employment Structure,Lewis Turning Point and the ...
The relaxation of the Lewis acidic site (LAS) on the (0001) 伪-Al2O3 face was studied by the semi-empirical SCF MO LCAO method within the MINDO/3 approximation with geometry optimization. The possibility of strong relaxation of the atoms was demonstrated. This rearrangement takes place due ...
The very strong solid Lewis acids aluminium chlorofluoride (ACF) and bromofluoride (ABF)—Synthesis, structure, and Lewis acidity Highly Lewis acidic centres have been detected by several methods on the surface of ACF and ABF, which are responsible for the high catalytic reactivity ... T Krahl...
For the embedded stoichiometric clusters [Al 4 O 6 ]/Al and [Al 10 O 15 ]/Al of different structure, the adsorption induced shift Δν of the CO stretching vibration and the binding energy (BE) are 30–42 cm 1 and 0.38–0.47 eV, respectively. The results for the frequency shifts ...
The design of new catalysts, especially those of known composition and structure, constitutes one of the key challenges in catalysis today. Heteropolyoxome... Fabrizio,Cavani,and,... - 《Journal of Catalysis》 被引量: 132发表: 1996年 Electrocatalysis of the reduction of O[sub 2] to H[sub...
Lewis-Bronsted synergyWe present evidence from kinetic studies and electronic structure calculations that monoclinic ZrO2 and HfO2 can catalyze Diels-Alder [4 + 2] cycloaddition between furan and methyl acrylate. The two oxides present the same apparent activation energies, in the range of 11.5 kcal...
The experimental and calculated results have clarified the structure of nitroxide complexes with LASs and have led to an assessment of the impact of steric hindrance on the orientation and mobility of complex-bonded radicals. It has been demonstrated that the method is highly advantageous for the ...