Hydrogen-bonding structure and dynamics in metal-organic frameworks for water harvesting

In the quest to address water scarcity issues, the harvesting of atmospheric water using metal-organic frameworks (MOFs) presents a promising solution. We will present our work on the characterization of hydrogen bonding interactions and dynamics of water in various metal-organic frameworks (MOFs) that exhibit exceptional reversible water uptake capabilities as a function of relative humidity. Integrating molecular dynamics simulations carried out with data-driven many-body potentials and infrared spectroscopy, we unravel the molecular mechanisms that govern the adsorption and pore filling steps. The distinct hydrogen bonding network of confined water within MOFs, contrasting with that of bulk water, plays a crucial role in the water harvesting process. Our findings not only shed light on the fundamental understanding of hydrogen bonding dynamics in confined environments but also pave the way for enhancing water harvesting technologies employing MOFs.