Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 44, Pages 24444-24451Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b08239
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Funding
- National Research Foundation of Korea (NRF) - Ministry of Education [2014R1A1A2055853]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- National Research Foundation of Korea [2014R1A1A2055853] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Among various class of materials, metal organic frameworks (MOFs) are one of the most promising candidates for CO2 capture from flue gases. In particular, M-MOF-74, where M represents different metals, are equipped with open metal sites that can lead to very high CO2 uptake at postcombustion flue gas conditions. However, these structures are known to have poor CO2 capture performance under humid conditions as water molecules bind strongly to the unsaturated metal sites, outcompeting the CO2. In this computational study, a pore space partition strategy is employed through a symmetry-matching regulated ligand insertion within the Mg-MOF-74 and Zn-MOF-74 structures, which mitigates the deterioration effect of water. In the case of Zn-MOF-74, higher selectivity as well as larger CO2 uptake in binary mixture conditions is obtained, thereby demonstrating that reduction in the pore size of MOFs can serve as viable strategy to capture CO2 under humid postcombustion conditions.
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