Title of article :
First-principles simulation of the intracage oxidation of nitrite to nitrate sodalite
Author/Authors :
Fois، نويسنده , , Ettore and Gamba، نويسنده , , Aldo and Tabacchi، نويسنده , , Gloria، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
Abstract :
We study the oxidation of NO2− to NO3− by dioxygen in the cages of sodalite, by using the combined blue moon ensemble (BME) and Car Parrinello approaches. Our results indicate the active participation of the zeolite framework in the reaction via peroxy-like defects. Moreover, a molecular level explanation of the experimentally found first-order kinetics is given. A spin-unpolarized density functional approach has been adopted. However, our results suggest that interactions in the zeolite cage may reduce the O2 triplet–singlet energy gap, therefore, justifying the adopted approximation.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters