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通过实验测定了二氧化硫(SO2)在HZSM-5型分子筛中的吸附性能,采用巨正则系综Monte Carlo方法建立相应的吸附模型,模拟计算相应的吸附行为。在实验与模拟结果相吻合的基础上,进一步模拟计算了SO2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。结果表明:随着硅铝比(摩尔比)的增大,分子筛对SO2的吸附量降低,当硅铝比大于191时,硅铝比对SO2的吸附量影响很小。SO2分子主要吸附在氢离子和Al原子周围。在Al原子周围,SO2分子比较集中,同时发现氢离子的存在会阻碍SO2的扩散。在吸附量相同的条件下,SO2在HZSM-5型分子筛的吸附热随着硅铝比的升高而降低。
The adsorption performance of sulfur dioxide (SO2) in HZSM-5 molecular sieve was determined experimentally, and the corresponding adsorption model was established by using Monte Carlo method. The corresponding adsorption behavior was simulated. Based on the agreement between the experimental and simulation results, the adsorption isotherms, adsorption microstructure and adsorption heat of SO2 in HZSM-5 molecular sieve were further simulated. The results show that with the increase of Si / Al molar ratio, the adsorption amount of SO2 decreases with the increase of Si / Al molar ratio. When Si / Al ratio is greater than 191, the Si / Al ratio has little effect on SO2 adsorption. SO2 molecules are mainly adsorbed around hydrogen ions and Al atoms. Around Al atoms, SO2 molecules are more concentrated, and at the same time, it is found that the presence of hydrogen ions will hinder the diffusion of SO2. Under the same adsorption capacity, the heat of adsorption of SO2 on HZSM-5 molecular sieve decreases with the increase of Si / Al ratio.