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In uence of Functional Groups and Modi cation Sites of Metal-Organic Frameworks on CO2/CH4 Separation: A Monte Carlo Simulation Study
Jie Gong,Wei Li,Song Li*
Author NameAffiliationE-mail
Jie Gong 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  
Wei Li 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  
Song Li* 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 songli@hust.edu.cn 
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).
Key words:  Metal-organic frameworks  Pore-size dependence  Functional groups  Modification sites  Interaction energy
FundProject:
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
龚捷,李炜,李松*
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DOI:10.1063/1674-0068/31/cjcp1705108
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