Structure optimizations for adsorption configurations of nitrosamine conformers on sodalite like cages of Carbon (CSL, C24), boron nitride (BNSL, B12N12), beryllium oxide (BeOSL, Be12O12), and aluminum phosphide (AlPSL, Al12P12) were carried out using the CAM‒B3LYP and wB97xd/6–31+G(d,p) methods. Energetics, enthalpies, and Gibbs free energies of adsorptions of nitrosamine conformers were obtained. Reaction mechanisms of nitrosamine conformer conversion to N2 and H2O on the CSL, BNSL, BeOSL, and AlPSL cages, and their energetic profiles were obtained. The nitrosamine conversion to N2 and H2O on the CSL cage, one reaction path of three steps, was found. Reaction mechanisms of nitrosamine conversion to N2 and H2O on the BNSL, BeOSL, and AlPSL cages have two reaction steps: adsorption and conversion steps, respectively. All the nanocages, CSL, BNSL, BeOSL, and AlPSL, can be used as catalysts in the conversion reaction of nitrosamine (toxic gas) to N2 and H2O (non‒toxic gases).

使用CAM对碳酸钠（CSL，C24），氮化硼（BNSL，B12N12），氧化铍（BeOSL，Be12O12）和磷化铝（AlPSL，Al12P12）的笼子等方钠石上亚硝胺构象的吸附构型进行了结构优化。 3B3LYP和wB97xd / 6–31 + G（d，p）方法。获得了亚硝胺构象异构体吸附的能量，焓和吉布斯自由能。获得了CSL，BNSL，BeOSL和AlPSL笼子上亚硝胺构象异构体转化为N2和H2O的反应机理，以及它们的能谱。发现在CSL笼中，亚硝胺转化为N2和H2O，这是一个三步反应路径。在BNSL，BeOSL和AlPSL笼子上亚硝胺转化为N2和H2O的反应机理有两个反应步骤：分别是吸附步骤和转化步骤。所有的纳米笼，CSL，BNSL，