高等学校化学学报

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (10): 1576.

• 论文 • 上一篇    下一篇

磷酸铝分子筛骨架结构及其稳定性的模拟计算

李宝宗, 徐文国, 裘式纶, 庞文琴, 徐如人   

  1. 吉林大学化学系, 长春 130023
  • 收稿日期:1996-10-14 出版日期:1997-10-24 发布日期:1997-10-24
  • 通讯作者: 庞文琴
  • 作者简介:李宝宗, 男, 33岁, 博士研究生.
  • 基金资助:

    国家攀登计划;国家自然科学基金;国家教育委员会博士学科点基金;吉林大学无机水热合成开放研究实验室资助

Simulated Calculation of Aluminophosphate Molecular Sieves Structure and Stability

LI Bao-Zong, XU Wen-Guo, QIU Shi-Lun, PANG Wen-Qin, XU Ru-Ren   

  1. Key Laboratory of Inorganic Hydrothermal Synthesis, Department of Chemistry, Jinn University, Changchun 130023
  • Received:1996-10-14 Online:1997-10-24 Published:1997-10-24

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被引次数

4

摘要： 采用晶格能极小化技术模拟计算了块磷铝矿和12种磷酸铝分子筛的骨架晶格,包括AlPO4－31、AlPO4－11、AlPO4－C、AlPO4－8、AlPO4－5、AlPO4－20、AlPO4－16、AlPO4－17、AlPO－35、AlPO4－52、AlPO4-18和VPI－5,预测了它们的几何构型和晶格能.讨论了计算晶格能和骨架结构间的关系.结果表明,随着骨架密度的增大,晶格能呈降低趋势,骨架的相对稳定性增强.

关键词: 磷酸铝分子筛, 晶格能极小化, 晶格能, 骨架密度, 相对稳定性

Abstract: By using computer modelling based on the lattice energy minimization technique,Berlinite and a series of aluminophosphate molecular sieve frameworks crystal lattice werecalculated including those of AlPO4-31, AlPO4-11, AlPO4-C, AlPO4-8, AlPO4-5,AlPO4-20, AlPO4-16, AlPO4-17, AlPO4-35, AlPO4-52, AlPO4-18 and VPI-5, and the geometriesand lattice energies of them were predicted. The relationship between the calculated latticeenergies and frameworks was discussed. The results reveal that the lattice energy decreasesand the relative stability of framework increases with the increase of frameWork density.

Key words: Aluminophosphate molecular sieve, Lattice energy minimization, Lattice energy, Framework density, Relative stability

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