物理化学学报 >> 1998, Vol. 14 >> Issue (08): 686-690.doi: 10.3866/PKU.WHXB19980804

研究论文 上一篇    下一篇

分子筛结构框架铝取代位置的理论研究

杨鹏程, 叶学其, 计明娟, 赵柱流, 张卓娅, 侯廷军, 徐筱杰   

  1. 中国科学技术大学研究生院,北京 100039|北京大学化学与分子工程学院,北京 100871
  • 收稿日期:1997-11-13 修回日期:1997-12-23 发布日期:1998-08-15
  • 通讯作者: 叶学其

Theoritical Study of the Al Atoms Positions in Zeolite Framework

Yang Peng-Cheng, Ye Xue-Qi, Ji Ming-Juan, Zhao Zhu-Liu, Zhang Zhuo-Ya, Hou Ting-Jun, Xu Xiao-Jie   

  1. Graduate School,Chinese Academy of Sciences,Beijing 100039|College of Chemistry and Molecular Engineering,Peking University,Beijing 100871
  • Received:1997-11-13 Revised:1997-12-23 Published:1998-08-15
  • Contact: Ye Xue-Qi

摘要:

给出寻找分子筛铝取代位置的一种普遍的方法.编制了一程序,可以给出某硅铝比下的各不等价硅铝分布方式.用PM3方法计算了Faujasite型分子筛晶体结构模型各不等价硅铝分布方式的生成热fH. 找到了生成热和铝原子间里的倒数和之间的规律.

关键词: 分子筛, 铝取代位置, 计算机模拟

Abstract:

A more simple and general method to identify the Al atom positions in zeolite is given in this article. A program which is able to give all of the unequivalent Si-Al distribution under a Si/Al ratio in one of basic framework FAU has been established. A model structure unit have been selected for calculation of heat of formation fH. The calculation has been performed with PM3 method. The term SDR is defined for snm of the reciprocal of distance among Al atoms. The linear relation between ΔfH and SDR has been found.

Key words: Zeolite, Al atom sites, Computer simulation