Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 24, Pages 6135-6141Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b02700
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362]
- National Natural Science Foundation of China (NSFC) [51606081]
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [NRF-2016R1D1A1B03934484]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Office of the Provost [p20663]
- Office for Research [p20663]
- Northwestern University Information Technology [p20663]
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Multivariate metal organic frameworks (MTV-MOFs) contain multiple linker types within a single structure. Arrangements of linkers containing different functional groups confer structural diversity and surface heterogeneity and result in a combinatorial explosion in the number of possible structures. In this work, we carried out high-throughput computational screening of a large number of computer-generated MTV-MOFs to assess their CO2 capture properties using grand canonical Monte Carlo simulations. The results demonstrate that functionalization enhances CO2 capture performance of MTV-MOFs when compared to their parent (unfunctionalized) counterparts, and the pore size plays a dominant role in determining the CO2 adsorption capabilities of MTV-MOFs irrespective of the combinations of the three functional groups (-F, -NH2, and -OCH3) that we investigated. We also found that the functionalization of parent MOFs with small pores led to larger enhancements in CO2 uptake and CO2/N-2 selectivity than functionalization in larger-pore MOFs. Free energy contour maps are presented to visually compare the influence of linker functionalization between frameworks with large and small pores.
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