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Cited by 258

The DOI matches its Crossref record; 40 of the 40 references it cites were found in a registry or an index.

Molecular Screening of Metal−Organic Frameworks for CO2 Storage

Babarao, Ravichandar, Jiang, Jianwen·2008·Langmuir
DOI 10.1021/la800369s
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Abstract

We report a molecular simulation study for CO2 storage in metal-organic frameworks (MOFs). As compared to the aluminum-free and cation-exchanged ZSM-5 zeolites and carbon nanotube bundle, IRMOF1 exhibits remarkably higher capacity. Incorporation of Na(+) cations into zeolite increases the capacity only at low pressures. By variation of the metal oxide, organic linker, functional group, and framework topology, a series of isoreticular MOFs (IRMOF1, Mg-IRMOF1, Be-IRMOF1, IRMOF1-(NH2)4, IRMOF10, IRMOF13, and IRMOF14) are systematically examined, as well as UMCM-1, a fluorous MOF (F-MOF1), and a covalent-organic framework (COF102). The affinity with CO2 is enhanced by addition of a functional group, and the constricted pore is formed by interpenetration of the framework; both lead to a larger isosteric heat and Henry's constant and subsequently a stronger adsorption at low pressures. The organic linker plays a critical role in tuning the free volume and accessible surface area and largely determines CO2 adsorption at high pressures. As a combination of high capacity and low framework density, IRMOF10, IRMOF14, and UMCM-1 are identified from this study to be the best for CO2 storage, even surpass the experimentally reported highest capacity in MOF-177. COF102 is a promising candidate with high capacity at considerably low pressures. Both gravimetric and volumetric capacities at 30 bar correlate well with the framework density, free volume, porosity, and accessible surface area. These structure-function correlations are useful for a priori prediction of CO2 capacity and for the rational screening of MOFs toward high-efficacy CO2 storage.

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Metadata

Authors
Babarao, R., & Jiang, J.
Venue
Langmuir
Publisher
American Chemical Society (ACS)
Published
2008-05-17
Volume
24
Issue
12
Pages
6270-6278
ISSN
  • 0743-7463 (ISSN-L)
  • 1520-5827
DOI
10.1021/la800369s
OpenAlex
W1985035122
Cited by
258
References
40
FWCI
16.81
Type
journal article
Language
en
Open access
closed

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