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Citation: Ji Ming-Juan, Yang Peng-Cheng, Ye Xue-Qi, Hou Ting-Jun, Xu Xiao-Jie. Adsorptive of Water Molecule in Model Zeolite[J]. Acta Physico-Chimica Sinica, ;2000, 16(06): 487-490. doi: 10.3866/PKU.WHXB20000602 shu

Adsorptive of Water Molecule in Model Zeolite

1.
Graduate School of University of Science and Technology of China,Beijing 100039

Received Date: 21 September 1999
Available Online: 15 June 2000

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).
- Zeolite,
- Water,
- Adsorption site,
- Compute simulation
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