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Trade-Off between Adsorption and Regeneration in Functional Metal–Organic Frameworks for Atmospheric Water Harvesting: A Multiscale Modeling Approach
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DOI：10.1021/acsami.5c25373.png)
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Abstract
En 中文
Understanding the trade-off between water adsorption and regeneration efficiency is essential for the rational design of functional metal–organic frameworks (MOFs) for atmospheric water harvesting (AWH). In this work, Cu-halide-functionalized MOF-303 is employed as a representative case study. A multiscale modeling framework combining Grand Canonical Monte Carlo (GCMC), Kinetic Monte Carlo (KMC), Density Functional Theory (DFT), and Molecular Dynamics (MD) simulations, along with a time-dependent thermodynamic analysis, is used to evaluate the impact of different Cu-halide ligands (F, Cl, Br, and I) on water adsorption–desorption behavior. Model accuracy is validated through comparison with previously reported experimental data from the literature for pristine MOF-303, showing good agreement between simulations and published experimental results. The results indicate that Cu–F@MOF-303 exhibits strong electrostatic interactions, leading to high water uptake and rapid adsorption kinetics, but at the expense of higher regeneration temperatures. In contrast, Cu–Cl@MOF-303 achieves a more balanced performance, offering moderate adsorption capacity with comparatively energy-efficient regeneration. Cu–Br@MOF-303 and Cu–I@MOF-303 enhance water uptake at low relative humidity (<20%) but require higher energy input for water release. Overall, this study demonstrates how targeted functionalization governs the adsorption–regeneration trade-off in MOFs and provides guidance for the sustainable design of AWH materials under diverse environmental conditions.
Keywords:
metal docking
metal–organic framework
atmospheric water harvesting
density functional theory
Grand Canonical Monte Carlo
Kinetic Monte Carlo
molecular dynamics
Journal
A
IF:
0
Papers:
65
Citations:
1