Screening, preparation, and prototyping of metal–organic frameworks for adsorptive carbon capture under humid conditions

Abstract Adsorption‐based carbon capture has been recognized as an attractive method for mitigating global warming. Metal–organic frameworks (MOFs) are promising candidate adsorbents for this purpose due to their high adsorption uptake and selectivity for carbon dioxide. However, in real‐world applications, such as direct air capture, the presence of moisture in the feed gas may pose a grand challenge for CO 2 adsorption in MOFs. This paper aims to address the issue of water–CO 2 co‐adsorption in MOFs and present screening criteria for selecting MOFs that preferentially adsorb CO 2 under humid conditions. First, we uncover a comprehensive overview of CO 2 –water co‐adsorption characteristics of various MOFs. Then, the high‐throughput screening methods are summarized. Both computational and experimental efforts have been dedicated to identify the promising MOFs for humid CO 2 capture. According to the screening results and adsorption mechanism, the optimal preparation strategies are proposed to modulate the effect of water on CO 2 uptake in MOFs. Finally, current MOF‐based CO 2 capture prototypes are presented to evaluate their practical feasibility and performance. This work could offer valuable guidance for the development and application of MOFs for CO 2 capture in the presence of water and inspire further research in this field.