物理化学学报 >> 2000, Vol. 16 >> Issue (06): 487-490.doi: 10.3866/PKU.WHXB20000602

研究论文 上一篇    下一篇

模型分子筛对水分子的吸附

计明娟, 杨鹏程, 叶学其, 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:1999-09-21 修回日期:2000-02-16 发布日期:2000-06-15
  • 通讯作者: 计明娟

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

PDF

2981

赞

摘要：

用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质. 通过模拟计算确定了两个低能吸附位点及相应的吸附热, 结果与实验值非常接近. 同时, 从两个不同低能吸附位点可以看出, 大笼内的吸附流动性比β笼内的流动性好, 即对水分子的吸附有较宽的区域.

关键词: 模型分子筛, 水, 吸附位点, 计算机模拟

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