Screening of Metal-Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

被引：788

作者：

Yazaydin, A. Oezguer ^{[1
]}

Snurr, Randall Q. ^{[1
]}

Park, Tae-Hong ^{[2
]}

Koh, Kyoungmoo ^{[2
]}

Liu, Jian ^{[3
]}

LeVan, M. Douglas ^{[3
]}

Benin, Annabelle I. ^{[4
]}

Jakubczak, Paulina ^{[4
]}

Lanuza, Mary ^{[4
]}

Galloway, Douglas B. ^{[4
]}

Low, John J. ^{[4
]}

Willis, Richard R. ^{[4
]}

机构：

[1] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

[2] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA

[3] Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37235 USA

[4] UOP LLC, Des Plaines, IL 60017 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2009年 / 131卷 / 51期

关键词：

FORCE-FIELD; ADSORPTION; SIMULATIONS; CO2; REMOVAL; STORAGE;

D O I：

10.1021/ja9057234

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：18198 / +

页数：3

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