Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC
Eric J. Cockayne, Eric B. Nelson
Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains of hydrogen-bonded water molecules and a tendency to form closed cages at high concentration. As expected, Cu-water oxygen interactions and water-water hydrogen bonding dominate the energetics. Stability is further enhanced by van der Waals interactions, electric field enhancement of water-water bonding, and hydrogen bonding of water to framework oxygens. We hypothesize that the tendency to form such stable clusters explains the particularly strong affinity of water to Cu-BTC and related MOFs with exposed metal sites.
and Nelson, E.
Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC, Journal of Chemical Physics, [online], https://doi.org/10.1063/1.4923461
(Accessed December 7, 2023)