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

• Published in: The Journal of chemical physics Vol. 143; no. 2; p. 024701
• Main Authors: Cockayne, Eric, Nelson, Eric B.
• Format: Journal Article
• Language: English
• 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

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...