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

ORAL

Abstract

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.

*National Science Foundation and U.S. Department of Energy

–

Publication: Hydrogen bonding structure of confined water templated by a metal-organic framework with open metal sites, A.J. Rieth, K.M. Hunter, M. Dinča, F. Paesani, Nat. Commun. 10, 4771 (2019)
Simulation meets experiment: Unraveling the properties of water in metal-organic frameworks through vibrational spectroscopy, K.M. Hunter, J.C. Wagner, M. Kalaj, S.M Cohen, W. Xiong, F. Paesani. J. Phys. Chem. C 125, 12451 (2021)
Water capture mechanisms at zeolitic imidazolate framework interfaces, J.C. Wagner, K.M. Hunter, F. Paesani, W. Xiong. J. Am. Chem. Soc. 143, 21189 (2021)
Structure and thermodynamics of water adsorption in NU-1500-Cr, C.-H. Ho, M.L. Valentine, Z. Chen, H. Xie, O.K. Farha, W. Xiong, F. Paesani, Commun. Chem. 6, 70 (2023)
Elucidating the Competitive Adsorption of H2O and CO2 in CALF-20: New Insights for Enhanced Carbon Capture Metal–Organic Frameworks, C.-H. Ho, F. Paesani, ACS Appl. Mater. Interfaces 15, 41 (2023)

Presenters

  • Ching-Hwa Ho

    • University of California, San Diego

Authors

  • Francesco Paesani

    • University of California, San Diego

  • Ching-Hwa Ho

    • University of California, San Diego

  • Hilliary O Frank

    • University of California, San Diego