The electronic nature of sites over Fe-ferrierite zeolite stabilizing active α-oxygen is analyzed by the periodic DFT+U approach. It is shown that two antiferromagnetically coupled Fe²⁺ cations with bridging OH-bonds form a stable bi-nuclear site of the [Fe²⁺<2OH>Fe²⁺] doped FER complex. Frontier orbitals of this complex populated by two electrons with minority spins are localized in the bandgap. As a result, [Fe²⁺<2OH>Fe²⁺] unit acquires the properties of a binuclear Lewis acid dipolarophile for 1,3-dipole N₂O. First reaction step of N₂O decomposition follows the Huisgen‘s concept of the 1,3-dipolar cycloaddition concept followed by the formation of reactive oxygen species Fe-O.

通过周期性DFT + U方法分析了铁镁碱沸石稳定活性α-氧上位点的电子性质。结果表明，两个具有桥接的OH键的反铁磁耦合的Fe ²⁺阳离子形成了[Fe ²⁺ 2OH 2 Fe ²⁺ ]掺杂的FER复合物的稳定的双核位点。由两个具有少数自旋的电子组成的复合物的前沿轨道位于带隙中。其结果是，的[Fe ²⁺ <2OH>的Fe ²⁺ ]单元获取的双核路易斯酸亲偶极的性质1,3-偶极Ñ ₂ N个O.第一反应步骤₂O分解遵循Huisgen的1,3-偶极环加成概念，然后形成活性氧Fe-O。