Designed metal-organic frameworks with potential for multi-component hydrocarbon separation

The one-step purification of ethylene (C2H4) from mixtures containing ethane (C2H6) and acetylene (C2H2) is an industrially important yet challenging process. In this work, we present a site-engineering strategy aimed at manipulating the spatial distribution of binding sites within a confined pore space. We realized successfully by incorporating nitrogen-containing heterocycles, such as indole-5-carboxylic acid (Ind), benzimidazole-5-carboxylic acid (Bzz), and indazole-5-carboxylic acid (Izo), into the robust MOF-808 platform via post-synthetic modification. The resulting functionalized materials, namely MOF-808-Ind, MOF-808-Bzz, and MOF-808-Izo, demonstrated significantly improved selectivity for C2H2 and C2H6 over C2H4. MOF-808-Bzz with two uniformly distributed nitrogen binding sites gave the optimal geometry for selective ethane trapping through multiple strong C-H···N hydrogen bonds, leading to the highest C2H2/C2H4 and C2H6/C2H4 combined selectivities among known MOFs. Column breakthrough experiments validated its ability to purify C2H4 from ternary C2H2/C2H4/C2H6 mixtures in a single step.

Spatial Distribution of Nitrogen Binding Sites in Metal-Organic Frameworks for Selective Ethane Adsorption and One-Step Ethylene Purification.

The development of high-performance adsorbents is critical for the low-energy separation of acetylene. Herein, we synthesized an Fe-MOF (MOF, metal-organic framework) with U-shaped channels. The adsorption isotherms of C2H2, C2H4, and CO2 show that the adsorption capacity of acetylene is significantly larger than that of the other two gases. Meanwhile, the actual separation performance was verified by breakthrough experiments, indicating the potential to separate C2H2/CO2 and C2H2/C2H4 mixtures at normal temperatures. Grand Canonical Monte Carlo (GCMC) simulation demonstrates that the framework with U-shaped channels interacts more strongly with C2H2 than with C2H4 and CO2. The high C2H2 uptake and low adsorption enthalpy highlight Fe-MOF as a promising candidate for C2H2/CO2 separation with a low regeneration energy.

Fe-MOF with U-Shaped Channels for C2H2/CO2 and C2H2/C2H4 Separation.

Purification of ethylene (C2H4) as the most extensive and output chemical, from complex multi-components is of great significance but highly challenging. Herein we demonstrate that precise pore structure tuning by controlling the network hydrogen bonds in two highly-related porous coordination networks can shift the efficient C2H4 separation function from C2H2/C2H4/C2H6 ternary mixture to CO2/C2H2/C2H4/C2H6 quaternary mixture system. Single-crystal X-ray diffraction revealed that the different amino groups on the triazolate ligands resulted in the change of the hydrogen bonding in the host network, which led to changes in the pore shape and pore chemistry. Gas adsorption isotherms, adsorption kinetics and gas-loaded crystal structure analysis indicated that the coordination network Zn-fa-atz (2) weakened the affinity for three C2 hydrocarbons synchronously including C2H4 but enhanced the CO2 adsorption due to the optimized CO2-host interaction and the faster CO2 diffusion, leading to effective C2H4 production from the CO2/C2H2/C2H4/C2H6 mixture in one step based on the experimental and simulated breakthrough data. Moreover, it can be shaped into spherical pellets with maintained porosity and separation performance. 

Hydrogen bond unlocking-driven pore structure control for shifting multi-component gas separation function

<h2>Abstract</h2> Given the promise of energy efficiency, metal-organic frameworks (MOFs) for separation applications have made significant progress through fine-tuning of their pore size and environment. An emerging focus in the field is the one-step separation of multicomponent gas mixtures. Compared with binary mixture separation, multicomponent gas mixtures are more relevant to industrial demand and their separation is more challenging. In this review, the unique features of multicomponent mixture separation are analyzed and new strategies for such a challenging task critically discussed. The separation mechanisms are discussed from a molecular level to provide insights for MOF design. To conclude, fundamental questions for performance optimization have been proposed. 

Metal-organic frameworks for multicomponent gas separation

General pore features for one-step C2H4 production from a C2 hydrocarbon mixture.

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General pore features for one-step C2H4 production from a C2 hydrocarbon mixture.