Recent progress in Zeolitic Imidazolate Frameworks for gas separation: Insights from theory, experiment, and process design

초록

Zeolitic Imidazolate Frameworks (ZIFs) are the structurally versatile class of metal-organic framework materials that have demonstrated strong potential in gas separation, particularly for hydrogen (H2) and carbon dioxide (CO2). This review critically evaluates their intrinsic separation performance by examining how pore topology, aperture size, framework rigidity, and functional group chemistry influence gas transport and selectivity. Both crystalline and amorphous ZIFs are discussed, with recent experimental data and theoretical simulations integrated to uncover the molecular-level mechanisms of diffusion and adsorption. Particular attention is given to the role of framework flexibility, defect formation, and polarity in controlling separation behavior. Challenges related to large-scale membrane fabrication, interfacial compatibility, and long-term stability under realistic operating conditions are thoroughly analyzed. In addition, the emerging role of artificial intelligence is explored for material screening and as a tool for optimizing synthesis protocols and processing workflows. This review links structural design with process scalability to inform future development of ZIF membranes for industrial gas separations.

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