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

A. Özgür Yazaydin; 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

doi:10.1021/ja9057234

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

A. Özgür Yazaydin, 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

Chemical and Biological Engineering

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767 Scopus citations

Abstract

(Graph Presented) A diverse collection of 14 metal-organic frameworks (MOFs) was screened for CO₂ 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 CO₂ and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO₂ even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO₂ adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO₂ capture from flue gas by screening a large number of MOFs.

Original language	English (US)
Pages (from-to)	18198-18199
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	131
Issue number	51
DOIs	https://doi.org/10.1021/ja9057234
State	Published - Dec 30 2009

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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Yazaydin, A. Ö., Snurr, R. Q., Park, T. H., Koh, K., Liu, J., LeVan, M. D., Benin, A. I., Jakubczak, P., Lanuza, M., Galloway, D. B., Low, J. J., & Willis, R. R. (2009). Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. Journal of the American Chemical Society, 131(51), 18198-18199. https://doi.org/10.1021/ja9057234

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

abstract = "(Graph Presented) A diverse collection of 14 metal-organic frameworks (MOFs) was screened for CO2 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 CO2 and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO2 even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO2 adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO2 capture from flue gas by screening a large number of MOFs.",

author = "Yazaydin, {A. {\"O}zg{\"u}r} and Snurr, {Randall Q.} and Park, {Tae Hong} and Kyoungmoo Koh and Jian Liu and LeVan, {M. Douglas} and Benin, {Annabelle I.} and Paulina Jakubczak and Mary Lanuza and Galloway, {Douglas B.} and Low, {John J.} and Willis, {Richard R.}",

year = "2009",

month = dec,

day = "30",

doi = "10.1021/ja9057234",

language = "English (US)",

volume = "131",

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journal = "Journal of the American Chemical Society",

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Yazaydin, AÖ, Snurr, RQ, Park, TH, Koh, K, Liu, J, LeVan, MD, Benin, AI, Jakubczak, P, Lanuza, M, Galloway, DB, Low, JJ & Willis, RR 2009, 'Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach', Journal of the American Chemical Society, vol. 131, no. 51, pp. 18198-18199. https://doi.org/10.1021/ja9057234

TY - JOUR

T1 - Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach

AU - Yazaydin, A. Özgür

AU - Snurr, Randall Q.

AU - Park, Tae Hong

AU - Koh, Kyoungmoo

AU - Liu, Jian

AU - LeVan, M. Douglas

AU - Benin, Annabelle I.

AU - Jakubczak, Paulina

AU - Lanuza, Mary

AU - Galloway, Douglas B.

AU - Low, John J.

AU - Willis, Richard R.

PY - 2009/12/30

Y1 - 2009/12/30

N2 - (Graph Presented) A diverse collection of 14 metal-organic frameworks (MOFs) was screened for CO2 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 CO2 and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO2 even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO2 adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO2 capture from flue gas by screening a large number of MOFs.

AB - (Graph Presented) A diverse collection of 14 metal-organic frameworks (MOFs) was screened for CO2 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 CO2 and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO2 even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO2 adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO2 capture from flue gas by screening a large number of MOFs.

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JO - Journal of the American Chemical Society

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IS - 51

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

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