Microporous ZSM-5 zeolite anchors the exceptionally active triplet oxygen species: Mechanistic studies

Through density functional calculations, it was found that the Brönsted acidic sites in microporous zeolites (e.g., ZSM-5) can stabilize and anchor the active triplet oxygen species [i.e., O(3P)], thus providing an ideal locale for the related catalytic processes. An exemplified catalytic cycle was proposed here. The 419.3 nm photolysis of singlet N2O leads to the formation of triplet N2O, which releases the O(3P) species almost without energy barrier. The O(3P) species produced this way efficiently oxidizes CO into triplet CO2, with the activation barrier computed to be 0.13 kcal mol−1 (zero point energy corrected).