Computational studies on the adsorption of CO2 in the flexible perfluorinated metal–organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

Literature Information

Publication Date 2012-11-05
DOI 10.1039/C2CP43093B
Impact Factor 3.676
Authors

Bor Kae Chang, Paul D. Bristowe, Anthony K. Cheetham


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Abstract

Carbon dioxide adsorption sites within the flexible metal–organic framework (MOF) zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate (Znbpetpa) were investigated using density functional theory (DFT) and canonical Monte Carlo (MC) calculations. Two types of sites with different heats of adsorption were found by using DFT and confirmed by the MC results. Expansion of the cavities occurred simultaneously with gas uptake and the process of “breathing” within the MOF was identified. The presence of such a mechanism makes the understanding of this structure useful in tuning the design of MOFs for permanent trapping of gases.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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