What is it about?
The oxidation of nitrite to nitrate via molecular oxygen occurs at high temperature inside porous industrial catalysts named zeolites. The mechanism of this process was however obscure, because molecular oxygen is typically inert in this kind of reactions. To understand the reaction mechanism, we studied this reaction by computational modelling.
Why is it important?
For the first time, we proposed a plausible mechanism for this oxidation reaction, which was able to explain the experimental observations. The zeolite helps to break the dioxygen molecule by incorporating an oxygen atom in its framework, and forming the so called peroxy-defect. This result is particularly important because similar defects can be reaction intermediates in other industrial applications based on zeolite catalysts.
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This page is a summary of: First-principles simulation of the intracage oxidation of nitrite to nitrate sodalite, Chemical Physics Letters, October 2000, Elsevier,
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