Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (06): 487-490.doi: 10.3866/PKU.WHXB20000602

• ARTICLE • Previous Articles     Next Articles

Adsorptive of Water Molecule in Model Zeolite

Ji Ming-Juan, Yang Peng-Cheng, Ye Xue-Qi, Hou Ting-Jun, Xu Xiao-Jie   

  1. Graduate School of University of Science and Technology of China,Beijing 100039|College of Chemistry and Molecular Engineering,Peking University,Beijing 100871
  • Received:1999-09-21 Revised:2000-02-16 Published:2000-06-15
  • Contact: Ji Ming-Juan

Abstract:

The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi empirical quantum chemistry method. The variation of heat of formation and O-H bond lengths with the adsorption distance have been calculated .The results show that there are two active adsorption site on the model zeolite. The average heats of adsorption is about -44 kJ•mol-1,in accordance with experiment results (-51 kJ•mol-1).

Key words: Zeolite, Water, Adsorption site, Compute simulation