RT Journal Article
T1 Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework
A1 Gutiérrez Sevillano, Juan José
A1 Vincent-Luna, J.M
A1 Dubbeldam, David
A1 Calero, Sofía
K1 Molecular simulation
K1 MOFs
K1 Adsorption
K1 Cu-BTC
AB We use molecular simulations to analyze the preferential adsorption sites of molecules that differ in size, shape, and polarizability in Cu-BTC metal organic framework. The cage system of the framework can be exploited to enhance adsorption of small gases. We find that nonpolar molecules adsorb preferentially in the small tetrahedral cages, whereas alcohols and water molecules adsorb close to the copper atoms in one of the big cages. Blocking potentially enhances selective adsorption and separation and we therefore investigate how to block these cages in a practical manner. We propose to use ionic liquids for it and we find that the addition of these components reduces the adsorption of polar molecules near the open metal centers. For this reason, the presence of ionic liquids reduces the attack of the molecules of water to the metallic centers improving the framework stability.
PB American Chemical Society
YR 2013
FD 2013-04-29
LK https://hdl.handle.net/10433/19999
UL https://hdl.handle.net/10433/19999
LA en
NO J. Phys. Chem. C 2013, 117, 21, 11357–11366
NO This work is supported by the Spanish MICINN (CTQ2010-16077), The Netherlands Research Council for Chemical Sciences (NWO/CW) through a VIDI grant (D. Dubbeldam), and by the European Research Council through an ERC Starting Grant (S. Calero). J.J.G.S. thanks MEC (CTQ2007- 63229) for his predoctoral fellowship.
NO This document is the Accepted Manuscript version of a Published Work that appeared in final form in: J. Phys. Chem. C 2013, 117, 21, 11357–11366Publication Date:April 29, 2013https://doi.org/10.1021/jp401017uCopyright © 2013 American Chemical Society
NO Sistemas Físicos, Químicos y Naturales
DS RIO
RD Apr 23, 2026