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

Abstract

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

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

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.

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.

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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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