Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (08): 686-690.doi: 10.3866/PKU.WHXB19980804

• ARTICLE • Previous Articles     Next Articles

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

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