Computational Prediction of the Complete Adsorption-Regeneration Cycle of Functionalized Metal-Organic Frameworks for Atmospheric Water Harvesting

Arjmandi, M. and Khayet, M. (2026) Computational Prediction of the Complete Adsorption-Regeneration Cycle of Functionalized Metal-Organic Frameworks for Atmospheric Water Harvesting. ACS APPLIED NANO MATERIALS, 9 (5). pp. 2284-2300. ISSN 2574-0970

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Abstract

This work presents a comprehensive multiscale computational investigation of the complete adsorption-regeneration cycle of functionalized adsorbents for atmospheric water harvesting (AWH) under low-humidity conditions. The target system is copper-docked MOF-303, a nanoporous framework with well-defined nanoscale channels and adsorption sites, functionalized with Amino and Nitro clusters, selected to tailor host-guest interactions and optimize water uptake and release. The simulations capture key molecular-level phenomena including host-guest interactions, water mobility, adsorption kinetics, and regeneration temperatures, providing a detailed picture of performance under varying environmental conditions. Cu-NH2@MOF-303 showed the highest water capacity, reaching a similar to 38% increase over the pristine structure, while Cu-NO2@MOF-303 achieves an improvement of similar to 25%. The kinetics follow a similar trend: the pristine framework saturates in 4 min at 2000 Pa, whereas Cu-NH2@MOF-303 reaches equilibrium almost instantaneously (similar to 0.1 min). Cu-NO2@MOF-303 also accelerates uptake, saturating within <3 min at 2000 Pa. Density functional theory (DFT) results confirm the enhanced affinity, with adsorption energies shifting from -84.77 kJ mol(-1) in pristine MOF-303 to -99.93 kJ mol(-1) (Cu-NH2) and -90.16 kJ mol(-1) (Cu-NO2). Despite requiring a modestly higher regeneration temperature (approximate to 25 K above pristine MOF-303), Cu-NH2@MOF-303 offers a favorable balance between stronger binding and practical desorption, making it suitable for low-to-moderate relative humidity conditions.

Item Type:	Article
Subjects:	T Technology > TD Environmental technology. Sanitary engineering T Technology > TP Chemical technology
Depositing User:	José Ángel Gómez Martín
Date Deposited:	30 Mar 2026 11:39
Last Modified:	30 Mar 2026 11:39
URI:	http://eprints.imdea-agua.org:13000/id/eprint/1800

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