理论研究两种具有EUO骨架结构类型的分子筛EU-1和ZSM-50  

Theoretical Study on Structures of EU-1 and ZSM-50 with EUO Zeo-type

作　　者：李激扬[1] 于吉红[1] 徐如人[1] 

机构地区：[1]吉林大学化学学院,无机合成与制备化学国家重点实验室,长春130012

出　　处：《高等学校化学学报》2005年第3期397-400,共4页Chemical Journal of Chinese Universities

基　　金：国家重点基础研究资助项目 (批准号 :G2 0 0 0 0 775 0 7)资助 .

摘　　要：用分子动力学模拟的方法分别研究了六甲胺 (HM)和二苯基二甲基铵 (DBDMA)作结构导向剂对合成具有 EUO骨架结构类型分子筛 EU-1和 ZSM-5 0结构的影响 .模拟结果表明 ,两种有机胺 /铵存在于 EUO的十二元环支袋 (side-pocket)中比存在于十元环孔道中 ,结构更稳定 .另外 ,模拟得到的 EU-1和 ZSM-5 0骨架结构中可能的 Si/ Al摩尔比范围 ,以及 Al原子在骨架中能量最有利的位置均与实验报道相一致 .这一研究再次表明主Aluminosilicate zeolites EU-1 and ZSM-50 both possess the EUO framework topology which consists of 10-membered ring(MR) channels with deep side-pockets circumscribed 12-MRs. These two compounds can be synthesized in the presence of hexamethonium(HM) and diphenyldimethylammonium ions(DBDMA) as the templates, respectively. Due to the different locations of the Al sites in the frameworks of the two materials, they exhibit different molecular shape selectivity in decane isomerization. In this paper, the structures of EU-1 and ZSM-50 with EUO zeo-type are studied by using molecular dynamics simulation. Based on the calculated interaction energies of host-guest, we can successfully simulate the locations and the numbers of organic molecules in the frameworks of EU-1 and ZSM-50, the possible Si/Al ratios and the energetically favored Al sites in these two compounds. The simulated results are in good agreement with the experimental or reported data. This study also demonstrates that the importance of host-guest charge-density matching principle in the determination of structure.

关 键 词：分子模拟 EUO 高硅分子筛 主-客体作用 

分 类 号：O614[理学—无机化学]