Density functional theory meta-GGA + U study of water incorporation in the metal-organic framework material Cu-BTC

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 clo...

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Published inThe Journal of chemical physics Vol. 143; no. 2; p. 024701
Main Authors Cockayne, Eric, Nelson, Eric B.
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 14.07.2015
Subjects
Adsorption
Cages
Chemical bonds
Clusters
Computer Simulation
Copper
Copper - chemistry
Density functional theory
Electromagnetic Phenomena
Hydrogen Bonding
Ions - chemistry
Metal-organic frameworks
Models, Chemical
Organometallic Compounds - chemistry
Oxygen - chemistry
Physics
Uranium
Water - chemistry
Water absorption
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Summary: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. Water clusters are stabilized primarily by a combination of water-water hydrogen bonding and Cu-water oxygen interactions. 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.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/1.4923461