Molecular Simulation of CO2/H2 Mixture Separation in Metal-organic Frameworks:Effect of Catenation and Electrostatic Interactions

›› 2009, Vol. 17 ›› Issue (5): 781-790.

Molecular Simulation of CO₂/H₂ Mixture Separation in Metal-organic Frameworks:Effect of Catenation and Electrostatic Interactions

阳庆元¹, 许青¹, 刘蓓², 仲崇立¹, Smit Berend²

1. Lab of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China;
2. Department of Chemical Engineering, University of California, Berkeley, CA94720-1462, USA

收稿日期:2008-12-16 修回日期:2009-03-11 出版日期:2009-10-28 发布日期:2009-10-28
通讯作者: ZHONG Chongli,E-mail:zhongcl@mail.buct.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China (20725622,20706002,and 20876006);Beijing Nova Program (2008B15);the Dutch STW/CW Separation Technology Program (700.56.655-DPC.6243)

Molecular Simulation of CO₂/H₂ Mixture Separation in Metal-organic Frameworks:Effect of Catenation and Electrostatic Interactions

YANG Qingyuan¹, XU Qing¹, LIU Bei², ZHONG Chongli¹, Smit Berend²

1. Lab of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China;
2. Department of Chemical Engineering, University of California, Berkeley, CA94720-1462, USA

Received:2008-12-16 Revised:2009-03-11 Online:2009-10-28 Published:2009-10-28
Supported by:
Supported by the National Natural Science Foundation of China (20725622,20706002,and 20876006);Beijing Nova Program (2008B15);the Dutch STW/CW Separation Technology Program (700.56.655-DPC.6243)

摘要/Abstract

摘要： In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature.Mixture composed of CO₂ and H₂ was selected as the model system to separate.The results show that CO₂ selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts.The simulations also show that the electrostatic interactions are very important for the selectivity,and the contributions of different electrostatic interactions are different,depending on pore size,pressure and mixture composition.In fact,changing the electrostatic interactions can even qualitatively change the adsorption behavior.A general conclusion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures,and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts,while the electrostatic interactions between adsorbate molecules become evident with increasing pressure,and eventually dominant.

关键词: separation, catenation, electrostatic interactions, metal-organic frameworks, molecular simulation

Abstract: In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature.Mixture composed of CO₂ and H₂ was selected as the model system to separate.The results show that CO₂ selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts.The simulations also show that the electrostatic interactions are very important for the selectivity,and the contributions of different electrostatic interactions are different,depending on pore size,pressure and mixture composition.In fact,changing the electrostatic interactions can even qualitatively change the adsorption behavior.A general conclusion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures,and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts,while the electrostatic interactions between adsorbate molecules become evident with increasing pressure,and eventually dominant.

Key words: separation, catenation, electrostatic interactions, metal-organic frameworks, molecular simulation

阳庆元, 许青, 刘蓓, 仲崇立, Smit Berend. Molecular Simulation of CO₂/H₂ Mixture Separation in Metal-organic Frameworks:Effect of Catenation and Electrostatic Interactions[J]. , 2009, 17(5): 781-790.

YANG Qingyuan, XU Qing, LIU Bei, ZHONG Chongli, Smit Berend. Molecular Simulation of CO₂/H₂ Mixture Separation in Metal-organic Frameworks:Effect of Catenation and Electrostatic Interactions[J]. , 2009, 17(5): 781-790.

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Molecular Simulation of CO₂/H₂ Mixture Separation in Metal-organic Frameworks:Effect of Catenation and Electrostatic Interactions

Molecular Simulation of CO₂/H₂ Mixture Separation in Metal-organic Frameworks:Effect of Catenation and Electrostatic Interactions

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