期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 124, 期 24, 页码 13162-13167出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c01878
关键词
-
资金
- Basic Science Research Program through the National Research Foundation of Korea - Ministry of Science, ICT, & Future Planning [2017R1A2B4004029]
A Mg-IRMOF-74-III structure with azopyridine molecules attached to its unsaturated metal sites is proposed as a new photoresponsive metal-organic framework (MOF) for CO2 capture. Computational simulations indicate that the photochemically induced trans-to-cis transition of the material leads to significant alteration in the CO2 capacity. Specifically, the grand canonical Monte Carlo simulation showed a CO2 adsorption capacity of 89.6 cm(3)/g at the trans phase, which is higher than any other photoresponsive MOF reported thus far. Moreover, a large desorption capacity of 82.7% can be explained from significant alteration of the pore size distribution that comes from the trans-to-cis transition. Our work is anticipated to provide a blueprint for computational designing of the new photoresponsive MOF prior to the actual experimental synthesis.
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