Cockayne, E.
and Nelson, E.
(2015),
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 October 10, 2024)
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Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC
Published
Author(s)
, Eric B. Nelson
Abstract
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.Citation
Journal of Chemical Physics
Volume
143
Pub Type
Journals
Download Paper
Keywords
"Cu-BTC", "Metal-organic framework materials", "Water sorption in nanoporous materials", "Water clusters", "Carbon capture materials"
Citation
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Created July 14, 2015, Updated November 10, 2018