| 官能团及修饰位点对金属有机骨架化合物（MOFs）CO2/CH4分离性能的影响：蒙特卡洛模拟研究 |
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| 引用本文： | 龚捷,李炜,李松.官能团及修饰位点对金属有机骨架化合物（MOFs）CO2/CH4分离性能的影响：蒙特卡洛模拟研究[J].化学物理学报,2018,31(1):52-60. |
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| 作者姓名： | 龚捷 李炜 李松 |
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| 作者单位： | 华中科技大学煤燃烧国家重点实验室, 武汉 430074;深圳华中科技大学研究院, 深圳 518057;华中科技大学纳米界面输运与能源转换中心, 武汉 430074,华中科技大学煤燃烧国家重点实验室, 武汉 430074;深圳华中科技大学研究院, 深圳 518057;华中科技大学纳米界面输运与能源转换中心, 武汉 430074,华中科技大学煤燃烧国家重点实验室, 武汉 430074;深圳华中科技大学研究院, 深圳 518057;华中科技大学纳米界面输运与能源转换中心, 武汉 430074 |
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| 摘 要： |
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| 收稿时间： | 2017/5/26 0:00:00 |
In uence of Functional Groups and Modi cation Sites of Metal-Organic Frameworks on CO2/CH4 Separation: A Monte Carlo Simulation Study |
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| Jie Gong,Wei Li and Song Li.In uence of Functional Groups and Modi cation Sites of Metal-Organic Frameworks on CO2/CH4 Separation: A Monte Carlo Simulation Study[J].Chinese Journal of Chemical Physics,2018,31(1):52-60. |
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| Authors: | Jie Gong Wei Li and Song Li |
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| Institution: | State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;Shenzhen Research Institute of Huazhong University of Science and Technology, Shenzhen 518057, China;Nano Interface Centre for Energy, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China,State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;Shenzhen Research Institute of Huazhong University of Science and Technology, Shenzhen 518057, China;Nano Interface Centre for Energy, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China and State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China;Shenzhen Research Institute of Huazhong University of Science and Technology, Shenzhen 518057, China;Nano Interface Centre for Energy, School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China |
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| Abstract: | In order to explore the in uence of modification sites of functional groups on landfill gas (CO2/CH4) separation performance of metal-organic frameworks (MOFs), six types of organic linkers and three types of functional groups (i.e. -F, -NH2, -CH3) were used to construct 36 MOFs of pcu topology based on copper paddlewheel. Grand canonical Monte Carlo simulations were performed in this work to evaluate the separation performance of MOFs at low (vacuum swing adsorption) and high (pressure swing adsorption) pressures, respectively. Simulation results demonstrated that CO2 working capacity of the unfunctionalized MOFs generally exhibits pore-size dependence at 1 bar, which increases with the decrease in pore sizes. It was also found that -NH2 functionalized MOFs exhibit the highest CO2 uptake due to the enhanced Coulombic interactions between the polar -NH2 groups and the quadrupole moment of CO2 molecules, which is followed by -CH3 and -F functionalized ones. Moreover, positioning the functional groups -NH2 and -CH3 at sites far from the metal node (site b) exhibits more significant enhancement on CO2/CH4 separation performance compared to that adjacent to the metal node (site a). |
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| Keywords: | Metal-organic frameworks Pore-size dependence Functional groups Modification sites Interaction energy |
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