| 模型分子筛对水分子的吸附 |
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| 引用本文： | 计明娟,杨鹏程,叶学其,侯廷军,徐筱杰.模型分子筛对水分子的吸附[J].物理化学学报,2000,16(6):487-490. |
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| 作者姓名： | 计明娟 杨鹏程 叶学其 侯廷军 徐筱杰 |
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| 作者单位： | Graduate School of University of Science and Technology of China,Beijing 100039,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871 |
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| 摘 要： |
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| 关 键 词： | 模型分子筛 水 吸附位点 计算机模拟 |
| 收稿时间： | 1999-09-21 |
| 修稿时间： | 2000-02-16 |
Adsorptive of Water Molecule in Model Zeolite |
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| 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(6):487-490. |
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| Authors: | Ji Ming-Juan Yang Peng-Cheng Ye Xue-Qi Hou Ting-Jun Xu Xiao-Jie |
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| Institution: | Graduate School of University of Science and Technology of China,Beijing 100039|College of Chemistry and Molecular Engineering,Peking University,Beijing 100871 |
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| 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). |
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| Keywords: | Zeolite Water Adsorption site Compute simulation |
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