| 面向生物甲烷分离的不同金属配位金属-有机骨架材料的分子设计 |
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| 引用本文： | 乔智威,杨仁党,王海辉,周健. 面向生物甲烷分离的不同金属配位金属-有机骨架材料的分子设计[J]. 化工学报, 2014, 65(5): 1729-1735. DOI: 10.3969/j.issn.0438-1157.2014.05.024 |
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| 作者姓名： | 乔智威 杨仁党 王海辉 周健 |
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| 作者单位： | 1.华南理工大学化学与化工学院, 绿色化学产品技术广东省重点实验室, 广东 广州 510640;2.华南理工大学轻工与食品学院, 制浆造纸工程国家重点实验室, 广东 广州 510640 |
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| 基金项目： | 国家重点基础研究发展计划项目（2013CB733500）；中央高校基本科研业务费专项资金（2014ZB0012）。 |
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| 摘 要： | 采用巨正则Monte Carlo法（GCMC），对CH4 /CO2混合气体体系基于金属-有机骨架材料（MOFs）的吸附分离进行了模拟研究。吸附分离材料涉及3个系列（M-MOF-74、M-MIL-53和[M（atz）（bdc）0.5]）（M=Mg，Co，Ni，Zn，Al，Cr）不同金属配位的8种MOF材料。研究表明，Mg-MOF-74的CO2吸附性能在高压下优于其他材料；在低压时，拥有大量氨基官能团的[Zn（atz）（bdc）0.5]和[Co（atz）（bdc）0.5]材料有更高效的CO2分离性能。通过径向分布函数和CO2吸附构型快照重叠图进一步分析发现，各个系列材料不同金属配位对CO2吸附构型的影响造成了材料吸附分离性能有较大的不同。研究结果能够为实验上设计和开发新型高效CO2和CH4吸附分离MOFs材料提供启发。
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| 关 键 词： | 分子模拟 金属-有机骨架材料 吸附 分离 生物甲烷 |
| 收稿时间： | 2013-12-31 |
| 修稿时间： | 2014-01-14 |
Molecular design of metal-organic frameworks with different metal ligands for bio-methane separation |
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| QIAO Zhiwei,YANG Rendang,WANG Haihui,ZHOU Jian. Molecular design of metal-organic frameworks with different metal ligands for bio-methane separation[J]. Journal of Chemical Industry and Engineering(China), 2014, 65(5): 1729-1735. DOI: 10.3969/j.issn.0438-1157.2014.05.024 |
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| Authors: | QIAO Zhiwei YANG Rendang WANG Haihui ZHOU Jian |
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| Affiliation: | 1.Guangdong Provincial Key Laboratory for Green Chemical Product Technology, School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, Guangdong, China;2.State Key Laboratory of Pulp and Paper, School of Light Industry and Food Sciences, South China University of Technology, Guangzhou 510640, Guangdong, China |
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| Abstract: | The adsorption and separation capabilities of metal-organic frameworks (MOFs) for CO2 and CH4 gas mixtures were studied by grand canonical Monte Carlo (GCMC) simulations. Three sub-families (M-MOF-74, M-MIL-53 and [M(atz)(bdc)0.5]) (M=Mg, Co, Ni, Zn, Al, Cr) MOFs with different metal ligands were investigated. Simulation results showed that the CO2 adsorption capability of Mg-MOF-74 exceeded the others at high pressures; both amine functionalized [Zn(atz)(bdc)0.5] and [Co(atz)(bdc)0.5] MOFs had superior CO2 separation performance at low pressures. The radial distribution functions and the overlapping snapshots of CO2 adsorption showed that in each sub-family of MOFs, different metal ligands affected their CO2 adsorption configuration and resulted in their different adsorption and separation capabilities. This work could provide some guidance for the design and development of new high performance MOFs for CO2 and CH4 separation. |
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| Keywords: | molecular simulation metal-organic framework adsorption separation bio-methanePPT |
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