| CO2在沸石咪唑酯骨架材料中的吸附机理研究 |
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| 引用本文： | 刘洋,刘晶,王敏俊,郑楚光. CO2在沸石咪唑酯骨架材料中的吸附机理研究[J]. 工程热物理学报, 2012, 0(5): 903-905 |
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| 作者姓名： | 刘洋 刘晶 王敏俊 郑楚光 |
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| 作者单位： | 华中科技大学煤燃烧国家重点实验室 |
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| 基金项目： | 国家自然科学基金(No.50936001;No.51021065);国家重点基础研究发展计划(No.2011CB707301);教育部新世纪优秀人才支持计划资助(No.NCET-10-0412) |
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| 摘 要： | 沸石咪唑脂骨架材料（ZIFs）是一种新型的温室气体CO2吸附材料。本文采用密度泛函理论计算CO2在ZIF-68两种不同类型链（nIM和bIM）上的吸附能,计算中选用GGA/PW91泛函。计算结果表明CO2分子在nIM链上和bIM链上的吸附存在明显的差异。在bIM链上,由于弱的C-H键的存在导致吸附过程中链的几何形状容易发生变形,从而得到较大的吸附能。吸附过程中CO2分子的键角均有变化,在硝基官能团附近发生吸附时由于硝基的极化作用导致CO2分子键角变化较其它吸附位变化明显。CO2分子在nIM和bIM链上的吸附主要以物理吸附为主,范德华力是主要的相互作用力。
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| 关 键 词： | 二氧化碳 吸附 沸石咪唑脂骨架材料 烟气 密度泛函理论 |
Adsorption Mechanism of CO2 in Zeolitic Imidazolate Frameworks |
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| LIU Yang,LIU Jing,WANG Min-Jun ZHENG Chu-Guang. Adsorption Mechanism of CO2 in Zeolitic Imidazolate Frameworks[J]. Journal of Engineering Thermophysics, 2012, 0(5): 903-905 |
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| Authors: | LIU Yang LIU Jing WANG Min-Jun ZHENG Chu-Guang |
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| Affiliation: | (State Key Laboratory of Coal Combustion,Huazhong University of Science and Technology,Wuhan 430074,China) |
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| Abstract: | Zeolitic imidazolate frameworks（MOFs） are a new class of porous materials,which have been extensively used to capture CO2 from flue gas.Density functional theory（DFT） has been used to calculate the adsorption energies of CO2 on two different types of linkers（nIM and bIM linker） of ZIF-68.GGA/PW91 was used in this work.The results show that the adsorption behaviors of CO2 on nIM and bIM linker are quite different.Compared to nIM linker,the relative higher adsorption energies obtained on bIM linker is due to the weak C-H bond which is easy to be distorted in geometry during the adsorption procedure.The bond angle of CO2 is changed,especially around the area of nitro group because of the polarizing effect.The adsorption of CO2 on bIM and nIM linker belongs to physisorption and the main interaction force is van der Waals force. |
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| Keywords: | carbon dioxide adsorption ZIFs flue gas density functional theory |
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