Comparison of the catalytic activity of Au(sub 3), Au(sub 4)(super +), Au(sub 5) and Au(sub 5)(super -) in the gas-phase reaction of H(sub 2) and O(sub 2) to form hydrogen peroxide: A density functional theory investigation

Article Abstract:

A study on density functional theory (B3LYP) analysis of the gas-phase H(sub 2)O(sub 2) formation from H(sub 2) and O(sub 2) on Au(sub 3), Au(sub 3)(super +), Au(sub 5), Au(sub 5)(super -) is performed. The study reveals that H(sub 2) that interacts weakly with Au clusters is dissociatively added across Au-O bond upon interaction with Au(sub n)O(sub 2).

Density functional theory, Chemical bonds

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Modeling the electrical behavior of an alkaline hydrogen peroxide generating flow-through electrochemical reactor

Article Abstract:

Two simplified models of mass and charge transport in the catholyte chamber of flow-through electrochemical reactor for the generation of alkaline hydrogen peroxide are presented. The model accounts for energy loss due to the ohmic drop, forced convection, diffusion and migration.

Electric properties, Electrochemistry, Charge transfer

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A DFT study on peroxo-complex in titanosilicate catalyst: hydrogen peroxide activation on titanosilicate-1 catalyst and reaction mechanism for catalytic olefin epoxidation and for hydroxylamine formation from ammonia

Article Abstract:

The activation of hydrogen peroxide in a titanosilicate catalyst is studied using density functional theory (DFT) calculations. It was found that, it is possible to form the hydrated peroxotitanosilicate complex, which contains a (Ti)-O-O-(Si) peroxo-moiety oxidizing agent.

All Other Miscellaneous Chemical Product and Preparation Manufacturing, Catalysts, Chemical preparations, not elsewhere classified, Usage, Chemistry, Physical and theoretical, Physical chemistry, Density-functional theory, Atomic properties

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