物理化学学报 >> 1998, Vol. 14 >> Issue (01): 45-50.doi: 10.3866/PKU.WHXB19980109

研究论文 上一篇    下一篇

高硅沸石骨架结构及其稳定性的模拟计算(I)*

李宝宗, 徐文国, 裘式纶, 庞文琴, 徐如人   

  1. 吉林大学化学系，无机合成与制备化学开放实验室，长春 130023|北京理工大学化学与材料学院，北京 100081
  • 收稿日期:1997-03-04 修回日期:1997-06-23 发布日期:1998-01-15
  • 通讯作者: 庞文琴

Simulated Calculation of High-Silica Zeolites Structure and Stability(I)

Li Bao-Zong, Xu Wen-Guo, Qiu Shi-Lun, Pang Wen-Qin, Xu Ru-Ren   

  1. Key Laboratory of Inorganic Synthesis Preparative Chemistry,Department of Chemistry,Jilin University,Changchun 130023|College of Chemical Engineering and Materials,Beijing Institute Technology,Beijing 100081
  • Received:1997-03-04 Revised:1997-06-23 Published:1998-01-15
  • Contact: Pang Wen-Qin

PDF

2447

赞

摘要：

采用品格能极小化技术模拟计算了一系列结构的高硅沸石全硅骨架品格。预测了它们的骨架结构和品格能．计算结果与二氧化硅致密相比较，发现这些高硅沸石彼此间的品格能相差很小（＜37kJ•mol-1）、与α-石英相差30～67kJ•mol-1．这意味着在高硅沸石的合成中，特定结构骨架的形成仅需要较少的能量，可以解释高硅沸石骨架结构的多样性及其相似性. 同时讨论了计算品格能和骨架结构间的关系，结果表明高硅沸石骨架密度和全硅骨架品格能具有较好的线性关系

关键词: 高硅沸石, 晶格能极小化, 晶格能, 骨架密度, 结构和性能

Abstract:

 The lattice energy of a series of high-silica zeolites was determined using the lattice energy minimization method. The results were compared to the lattice energy of dense polymorphs of SiO2. All high-silica zeolites frameworks are only 30～67kJ•mol-1 less stable than α-quartz This may imply that there is little energy barrier to the formation of high-silica zeolites frame-works and explain the structural diversity observed for high-silica zeolites. The relationships of calculated lattice energies and framework Structures was disscussed. The results revealed a good linear relationship between framework density of these molecular sieves and all-silica framework lattice energies.

Key words: High-silica zeolite, Lattice energy minimization, Lattice energy, Framework density, Structure and property