Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 3, Pages 440-446Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz402734x
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Funding
- Korea CCS RD Center (KCRC)
- HHI-EEWS Research Center
- National Research Foundation of Korea [2011-0032170, 10Z20130011056] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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The separation of 1-butene from the other isomers is an industrially important but challenging task because these isomers mainly differ only by the position of C=C double bond with many of their physical properties very similar. In this work, we propose using first-principles calculations that Fe-MOF-74 can be a promising candidate for the separation of 1-butene from all other isomers with high selectivity. We demonstrate that the underlying mechanism of this olefin separation is the steric interactions; that is, 1-butene with terminal double bond has the smallest steric interactions with the framework and therefore can approach the metal binding sites more closely for stronger pi-complexation. This combined effect (pi-complexation modulated by steric interactions) in MOFs with open metal sites can offer a promising design strategy for difficult separation of even longer olefin isomers by properly engineering the lengths and functional groups of the MOF linkers.
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