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

Published

July 14, 2015

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

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DOI Link

Keywords

"Cu-BTC", "Metal-organic framework materials", "Water sorption in nanoporous materials", "Water clusters", "Carbon capture materials"

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)