- Author
- Year
- 2013
- Title
- Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework
- Journal
- The Journal of Physical Chemistry. C
- Volume | Issue number
- 117 | 21
- Pages (from-to)
- 11357-11366
- Document type
- Article
- Faculty
- Faculty of Science (FNWI)
- Institute
- Van 't Hoff Institute for Molecular Sciences (HIMS)
- Abstract
-
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.
- URL
- go to publisher's site
- Language
- English
- Note
- With supporting information
- Persistent Identifier
- https://hdl.handle.net/11245/1.397195
Disclaimer/Complaints regulations
If you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library, or send a letter to: Library of the University of Amsterdam, Secretariat, Singel 425, 1012 WP Amsterdam, The Netherlands. You will be contacted as soon as possible.