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PUBLICATIONS

Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC

Published

Author(s)

Eric J. Cockayne, 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

DOI Link

Keywords

"Cu-BTC", "Metal-organic framework materials", "Water sorption in nanoporous materials", "Water clusters", "Carbon capture materials"
Environment and Modeling and computational material science

Citation

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 14, 2025)

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Created July 14, 2015, Updated November 10, 2018
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