What is it about?
The oxidation of nitrite to nitrate via molecular oxygen occurs at high temperature inside porous industrial catalysts named zeolites. However, the mechanism was obscure. We modelled this reaction with accurate computer simulations. We found that confinement in zeolite pores is key for the reaction, because the framework helps to break the oxygen molecule.
Why is it important?
Many industrial reactions involving zeolites occur at high temperature in oxidizing conditions, so it is important understand how these materials behave. We found that interactions of molecular oxygen in the zeolite cage may reduce the energy gap between triplet and singlet states. For this reason, molecular oxygen can have a different reactivity in oxidation reactions when it is confined in porous materials like zeolites.
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This page is a summary of: Intracage chemistry: nitrite to nitrate oxidation via molecular oxygen. A Car Parrinello study., January 2001, Elsevier, DOI: 10.1016/s0167-2991(01)80154-3.
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