摘要
用巨正则统计系综蒙特卡罗模拟方法研究了纯硅MCM-22型分子筛(ITQ-1)中苯分子的吸附行为.结果表明苯分子在ITQ-1型分子筛中主要存在4个吸附位点.从苯分子粒子分布云图上可以看到苯分子的扩散和吸附主要在12元环超笼内发生.在苯分子的扩散过程中,S2位置附近的苯分子分布较为集中,而S3和S4附近的苯分子分布则较为离散.苯分子通过10元环窗口的运动路径势能面的计算结果表明,苯分子在12元环超笼内可以较为自由迁移,而通过10元环窗日从一个超笼扩散到附近的超笼时则需要较高的激发能量,这个能量大约为100kJ/mol.
The adsorption behaviors of benzene in ITQ - 1 zeolite have been studied by using grand canonical Monte Carlo (GCMC) simulations. The results indicate that there exist four separate active adsorption sites of benzene in the ITQ - 1 zeolite. Moreover, it can be found that the diffusion and migration of benzene mainly happen in 12 - MR cavity. In the adsoption process, the benzene molecules near S2 site are generally localized, but the benzene molecules near S2 and S3 site are located in a relatively large area. The potential surface of benzene cross the 10 - MR window indicates that in one 12 - MR cavity, the benzene molecule can migrate from one place to another relatively freely, while relatively high activation energy (about 100kJ/mol) must be needed when it is to migrate from one 12 - MR cavity to another 12 - MR cavity nearby through the 10 - MR windows.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2000年第10期1216-1220,共5页
Acta Chimica Sinica
基金
国家自然科学基金(29992590-2)
关键词
ITQ-1分子筛
苯
蒙特卡罗模拟
吸附
扩散
ITQ - 1 zeolite, grand canonical ensemble Monte Carlo simulation, adsorption, diffusion
