This website uses cookies to give you the best user experience. If you continue without changing your settings we'll assume you are happy to receive all RSC cookies. You can change your cookie settings by navigating to our Privacy and Cookies page and following the instructions. These instructions are also obtainable from the privacy link at the bottom of any RSC page.
Lite Version|Standard version
Home > Physical Chemistry Chem... >
To gain access to this content please
Log in with your free Royal Society of Chemistry publishing personal account.
Log in via your home Institution.
Log in with your member or subscriber username and password.
Download


Abstract | Cited by

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

Page: ^ Top


Enter Keywords, author, title,reference, or DOI
Log in | Register