高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (3): 397.

• 研究论文 •    下一篇

理论研究两种具有EUO骨架结构类型的分子筛EU-1和ZSM-50

李激扬, 于吉红, 徐如人   

  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
  • 收稿日期:2004-11-02 出版日期:2005-03-10 发布日期:2005-03-10
  • 通讯作者: 徐如人(1932年出生),男,教授,博士生导师,中国科学院院士,从事无机合成与制备化学研究.E-mail:rrxu@mail.jlu.edu.cn E-mail:rrxu@mail.jlu.edu.cn
  • 基金资助:

    国家重点基础研究资助项目(批准号:G2000077507)资助.

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

LI Ji-Yang, YU Ji-Hong, XU Ru-Ren   

  1. State Key Lab of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, Changchun 130023, China
  • Received:2004-11-02 Online:2005-03-10 Published:2005-03-10

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被引次数

12

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-50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-50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.

关键词: 分子模拟, EUO, 高硅分子筛, 主-客体作用

Abstract: 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.

Key words: Molecular simulation, EUO, High-silica zeolite, Host-guest interaction

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