Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (09): 817-820.doi: 10.3866/PKU.WHXB19980910

• ARTICLE • Previous Articles     Next Articles

The Study of Non-framework Cation Position in Zeolite Model

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,China|College of Chemistry and Molecular Engineering,Peking University,Beijing 100871
  • Received:1997-12-23 Revised:1998-03-31 Published:1998-09-15
  • Contact: Ye Xue-Qi


In our previous article, we simulated the positions of Al atoms in zeolitic framework. After some Al atoms replace Si atoms, the charge compensatiug ions will be introduced. In zeolite faujasite these ions are composed of Na and Ca ions. The interaction between the ions and frame-work are mainly of the electrostatic character. In this paper we calculate the electrostatic potential distribution of the basic structural framework of faujasite. We also simulated the positions of Na+ in dehydrated Na-faujasite based on the changes of the electr0static potential distribution when the Na atoms are added.

Key words: Electrostatic potential, Zeolite, Positions of cations, Computer simulation