DFT study of solvent coordination effects on titanium-based epoxidation catalysts, part one: formation of the titanium hydroperoxo intermediate

Article Abstract:

Density functional theory was used to study the effects of solvent coordination on the structure and formation of the titanium hydroperoxo species believed to be the active intermediate in oxidation reactions with Ti (IV)-H (sub 2) O (sub 2) catalytic systems. Titanium hydroperoxo intermediates possessing a variety of coordination environments were modeled with unconstrained single coordination sphere clusters using a B3LYP/ECP methodology.

Density functionals, Density functional theory, Titanium compounds

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Structural investigation of the promotional effect of hydrogen during the selective catalytic reduction of NOx with hydrocarbons over Ag/Al(sub 2)O(sub 3) catalysts

Article Abstract:

In situ extended x-ray absorbance fine structure (EXAFS) is used to examine the hydrogen effect on the selective catalytic reduction of NOx over silver/alumina catalysts. The EXAFS clearly show that, although silver clusters may be formed using the SCR of NOx and could be the active site, other factors, such as direct chemical effect of the co-reductant with the active site, are more important in determining the activity of the catalyst.

Metal catalysts, Chemical properties, X-ray analysis

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DFT study of solvent coordination effects on titanium-based epoxidation catalysts, part two : reactivity of titanium hydroperoxo complexes in ethylene epoxidation

Article Abstract:

Density functional theory was used to study the effects of solvent coordination on the reactivity of titanium hydroperoxo complexes in the epoxidation of the model olefin ethylene. Complexes possessing a variety of coordination environments were modeled with unconstrained single coordination sphere clusters using a B3LYP/ECP methodology.

Cyclic Crude and Intermediate Manufacturing, Ethylene

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