Issue 1, 2013

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

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.

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

Article information

Article type
Paper
Submitted
04 Sep 2012
Accepted
01 Nov 2012
First published
05 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 176-182

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

B. K. Chang, P. D. Bristowe and A. K. Cheetham, Phys. Chem. Chem. Phys., 2013, 15, 176 DOI: 10.1039/C2CP43093B

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