Jump to main content
Jump to site search

Issue 1, 2013
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Article information


Submitted
04 Sep 2012
Accepted
01 Nov 2012
First published
05 Nov 2012

Phys. Chem. Chem. Phys., 2013,15, 176-182
Article type
Paper

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

Social activity

Search articles by author

Spotlight

Advertisements