【摘要】 通过结构计算分析了大体积的六亚甲基亚硝胺(NHMI)和N’-亚硝基去甲烟碱(NNN)在小微孔沸石上各种可能的吸附方式,结合实验事实推断出它们以-N-N=O官能团嵌入沸石孔道进行吸附的几率最大.这种“嵌入式”吸附方式是小微孔沸石得以吸附、分离那些体积远远大于其孔径的毒物分子的重要原因,可用以拓宽沸石在生态环境保护中的应用.更多还原

【Abstract】 The adsorption of two representative N-nitrosamines with larger mole cular volume than the pore size of zeolites,N-nitrosohexamethyleneimine (NHMI) and N′-nitrosonornicotine (NNN) on zeolite KA and NaA were investigated in thi s article,in order to explore how the small pore zeolites adsorb and separate th ose guest molecules with bigger volume.Both NHMI and NNN could be adsorbed on Na A or KA zeolites and degraded in the process of temperature programmed surface r eaction (TPSR),though the pore size of adsorbent was much smaller than the molec ular size of the adsorbate.Several possible adsorption models of NHMI and NNN we re assumed and discussed on the basis of simulation for the structure of N-nitr osamines,but only the insertion of -N-N=O group in the channel of zeolites was found to be the feasible one in accordance with the experiments of adsorption a nd TPSR.Through such insertion-adsorption,many pollutant species with big molec ular size in the environment can thus be adsorbed and separated by use of zeolit e molecular sieve materials.更多还原