ArticleProceedings of the National Academy of Sciences of the United States of America2023
Theoretical isotherm equation for adsorption-induced structural transition on flexible metal-organic frameworks.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Generalized Statistical Isotherm for Modeling Adsorption Equilibria in Stimuli-Responsive Framework Materials.Langmuir : the ACS journal of surfaces and colloids · 2026Article
- Flexible Metal-Organic Frameworks for Gas Handling Operations of CONano-micro letters · 2026Review
- Adsorption and Separation by Flexible MOFs.Advanced materials (Deerfield Beach, Fla.) · 2025Review
- Mathematical Expression and Prediction of VOCs Adsorption Capacity and Isotherm.Journal of the American Chemical Society · 2024Article
- Flexibility in zeolites: origin, limits, and evaluation.Chemical science · 2023Review
- Generalised analytical method unravels framework-dependent kinetics of adsorption-induced structural transition in flexible metal-organic frameworks.Nature communications · 2023Article
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Abstract
Flexible metal-organic frameworks (MOFs) exhibit an adsorption-induced structural transition known as "gate opening" or "breathing," resulting in an S-shaped adsorption isotherm. This unique feature of flexible MOFs offers significant advantages, such as a large working capacity, high selectivity, and intrinsic thermal management capability, positioning them as crucial candidates for revolutionizing adsorption separation processes. Therefore, the interest in the industrial applications of flexible MOFs is increasing, and the adsorption engineering for flexible MOFs is becoming important. However, despite the establishment of the theoretical background for adsorption-induced structural transitions, no theoretical equation is available to describe S-shaped adsorption isotherms of flexible MOFs. Researchers rely on various empirical equations for process simulations that can lead to unreliable outcomes or may overlook insights into improving material performance owing to parameters without physical meaning. In this study, we derive a theoretical equation based on statistical mechanics that could be a standard for the structural transition type adsorption isotherms, as the Langmuir equation represents type I isotherms. The versatility of the derived equation is shown through four examples of flexible MOFs that exhibit gate opening and breathing. The consistency of the formula with existing theories, including the osmotic free energy analysis and intrinsic thermal management capabilities, is also discussed. The developed theoretical equation may lead to more reliable and insightful outcomes in adsorption separation processes, further advancing the direction of industrial applications of flexible MOFs.
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