Unraveling Water Adsorption in V-MIL-47: A Synergistic Experimental and Computational Study

Water adsorption in porous materials is crucial for various applications, from water harvesting to energy-efficient cooling. In this study, we combine experimental measurements, DFT calculations, and Grand Canonical Monte Carlo (GCMC) simulations to investigate the water adsorption behavior of V-MIL-47, a vanadium-based metal–organic framework. The experimental isotherm exhibits a type V profile, indicating weak framework–water interactions and a steep uptake at higher relative pressures. Computational modeling, using scaled force field parameters, reveals that guest–guest interactions play a dominant role in adsorption, with water molecules clustering rather than binding directly to the framework. Energy decomposition analysis and average occupation density profiles provide molecular-level insight into the adsorption mechanism. This study highlights the importance of integrating experiments with simulations to accurately describe water adsorption in metal–organic frameworks (MOFs) and optimizing their performance for industrial applications.