NO在HZSM-5分子筛中吸附的实验与分子模拟

通过实验测定了NO在HZSM-5型中部分条件下的吸附性能，然后运用巨正则系综Monte Carlo方法（grand canonical assemblage Monte Carlo，GCMC）建立了相应的吸附模型，模拟计算了其相应的吸附行为．在实验与模拟结果相吻合的基础上，进一步模拟计算了NO在HZSM-5型分子筛中的吸附等温线、吸附微观构型及吸附热等性质．计算结果表明，随着硅铝比及分子筛中的自由体积增大，其对NO的吸附量增加，NO主要吸附在十元环直孔道和Zigzag形状的十元环孔道的中央；氢离子的存在在一定程度上阻碍了NO的扩散；在吸附量相同的条件下，NO在HZSM-5型分子筛的吸附热随着硅铝比的升高而升高．

EXPERIMENT AND MOLECULAR SIMULATION INVESTIGATION OF NO ADSORBED ON HZSM-5

Adsorption of NO on HZSM-5 zeolite has been investigated by experiment and molecular simulation with the grand canonical assemblage Monte Carlo （GCMC） method. It is found that the simulation results are in good agreement with the experimental data. Furthermore, some characteristic parameters of NO adsorbed on HZSM-5 zeolite such as the adsorption isotherms, the adsorption micro-structure and the adsorption heat have also been simulated. The simulation results indicate that the free volume increases as the n（Si）/n（Al） ratio increases, and the NO adsorption amount increased. The adsorbed NO molecules are mainly located in the central of the channels. H^＋ in the channels hindered the spread of NO to some extent. At the same loading, the adsorption heat increases as the n（Si）/n（Al） ratio increases.