Journal article
Interpenetrated Zirconium-Organic Frameworks: Small Cavities versus Functionalization for CO2 Capture
The Journal of Physical Chemistry Part C, Vol.120(24), pp.13013-13023
23/06/2016
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Abstract
Porous interpenetrated zirconium organic frameworks (PIZOFs) with various functional groups are explored for CO2 capture using molecular simulation and experiment. Functionalization enhances the CO2 uptake and selectivity over other gases, but small cavities play an even more important role. Particularly at low pressures, small cavities enhance the CO2 adsorption density nearly 5 times greater than the functionalization. PIZOF-2 outperforms the other PIZOF structures for CO2 separation from methane and nitrogen (related to raw natural gas and postcombustion of coal mixtures) due to the combination of small cavities around 5 A in diameter and functionalized linkers with methoxy groups attached to the central ligand. The small cavities within the interpenetrated structures are crucial for achieving high selectivities, especially for cavities surrounded by a combination of 6 benzene rings, 2 metal clusters, and 4 methoxy groups that offer a tight overlapping potential energy field, ideal for "catching" CO2.
Details
- Title
- Interpenetrated Zirconium-Organic Frameworks: Small Cavities versus Functionalization for CO2 Capture
- Creators
- Ravichandar Babarao - RMIT UniversityMarta Rubio-Martinez - Commonwealth Scientific and Industrial Research OrganisationMatthew R. Hill - Commonwealth Scientific and Industrial Research OrganisationAaron W. Thornton - Commonwealth Scientific and Industrial Research Organisation
- Publication Details
- The Journal of Physical Chemistry Part C, Vol.120(24), pp.13013-13023
- Publisher
- Amer Chemical Soc
- Number of pages
- 11
- Grant note
- CSIRO Computational and Simulation Sciences Transformational Capability Platform and Australian Research Council
- Identifiers
- 991013036379002368
- Academic Unit
- Faculty of Science and Engineering; Science
- Language
- English
- Resource Type
- Journal article