| 碱金属离子交换Y型分子筛CO分子吸附量子化学研究 |
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| 引用本文： | 许永权,邵磊,陈建峰. 碱金属离子交换Y型分子筛CO分子吸附量子化学研究[J]. 无机盐工业, 2011, 43(12): 19 |
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| 作者姓名： | 许永权 邵磊 陈建峰 |
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| 作者单位： | 1.北京化工大学，教育部超重力工程研究中心，北京 100029；2.河北科技大学化学与制药工程学院 |
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| 基金项目： | 国家973计划项目，北京化工大学化工网格项目 |
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| 摘 要： | 应用量子化学方法，从微观角度了解一氧化碳（CO）分子吸附在碱金属离子（Li+、Na+、K+、Rb+、Cs+）交换Y型分子筛上的机理，详细研究了吸附时红外光谱的变化情况。研究发现，CO分子能与碱金属离子交换Y型分子筛发生多分子吸附，且其吸附行为和结构相类似。CO发生单分子和双分子吸附后，其红外光谱均会发生蓝移。当CO双分子吸附时，其红外光谱会出现两个新的吸附带，且其振动频率比单分子吸附时有所降低。当CO在Li-Y、Na-Y分子筛上发生双分子吸附时，其振动频率与单分子吸附时有较大差别；而CO在K-Y、Rb-Y、Cs-Y分子筛上发生双分子吸附时，其吸附前后的振动频率变化较小，且两个CO分子的振动频率很接近。能量计算结果显示，CO分子吸附强度会随着离子半径的增加而减弱。
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| 关 键 词： | 量子化学 分子筛 碱金属 一氧化碳吸附 红外光谱 |
Quantum chemistry study of adsorption of carbon monoxide on alkali ion exchanged Y zeolites |
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| Xu Yongquan,Shao Lei,Chen Jianfeng. Quantum chemistry study of adsorption of carbon monoxide on alkali ion exchanged Y zeolites[J]. Inorganic Chemicals Industry, 2011, 43(12): 19 |
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| Authors: | Xu Yongquan Shao Lei Chen Jianfeng |
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| Affiliation: | 1.Key Lab for Engineering Research Center of High Gravity,Ministry of Education,Beijing University of Chemical Technology,Beijing 100029,China;2.School of Chemical and Pharmaceutical Engineering,Hebei University of Science and Technology |
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| Abstract: | Quantum chemistry method has been employed to investigate the microscope mechanism of the adsorption of carbon monoxide(CO)on alkali-ion(Li+,Na+,K+,Rb+,Cs+) exchanged Y zeolites.In addition,the change of IR spectrum after CO adsorbed on zeolites has been studied in detail.Results showed that multi-molecule adsorption could take place between CO molecules and alkali-ion exchanged Y zeolites and the adsorbed behavior was similar with the structure.After single molecule or two molecules absorption,the IR spect... |
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| Keywords: | quantum chemistry zeolites alkali metal CO adsorption IR |
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