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. 2009 Dec 30;131(51):18198-9.
doi: 10.1021/ja9057234.

Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach

A Ozgür Yazaydin  1 , Randall Q Snurr, Tae-Hong Park, Kyoungmoo Koh, Jian Liu, M Douglas Levan, Annabelle I Benin, Paulina Jakubczak, Mary Lanuza, Douglas B Galloway, John J Low, Richard R Willis
Affiliations

Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach

A Ozgür Yazaydin et al. J Am Chem Soc. .

Abstract

A diverse collection of 14 metal-organic frameworks (MOFs) was screened for CO(2) capture from flue gas using a combined experimental and modeling approach. Adsorption measurements are reported for the screened MOFs at room temperature up to 1 bar. These data are used to validate a generalized strategy for molecular modeling of CO(2) and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO(2) even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO(2) adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO(2) capture from flue gas by screening a large number of MOFs.

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