Enhancing the CO ₂ Separation Performance of MOFs‐Based Membranes: From Strategic Modifications to Computational Insights

Carbon dioxide (CO₂) separation and capture technologie have been considered as a viable strategy for mitigating CO₂ emissions to reduce the greenhouse effect. Metal organic frameworks (MOFs)-based membrane separation technology has demonstrated to be an efficient and sustainable approach for CO₂ separation and capture compared to the conventional methods. The development of high-performance materials and fabrication techniques, assisted with modern computational methods, has become an active research area. In this review, the state of the art and applications of MOFs-based membrane for CO₂ separation technology were summarized, and the materials synthesis and modification methods reported in the last five years were comprehensively compared to evaluate the advantages and limitations in improving the permeability and selectivity of the membranes. The most recent progress of computational methods involving molecular simulations and machine learning was outlined to understand the underlying molecular mechanisms of the separation performance and high-throughput screening of materials. Finally, the challenges and prospects of the current development status of MOFs-based membranes in both experiments and data-driven methods for CO₂ separation were addressed.