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Cited by 264

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Computational Study of CO2 Storage in Metal−Organic Frameworks

Yang, Qingyuan, Zhong, Chongli, Chen, Jian-Feng·2008·The Journal of Physical Chemistry C

Abstract

In this work a systematic computational study was performed to investigate the effects of organic linker, pore size and topology, and the electrostatic fields on the adsorption and diffusion behaviors of CO 2 in nine typical metal−organic frameworks (MOFs), showing that the high CO 2 storage capacity achieved in MOFs is a complex interplay of these structural properties. Under practical application conditions, MOFs show higher CO 2 storage capacity than both zeolites and carbon materials, and the suitable pore size is between 1.0 and 2.0 nm. For MOFs with pore size located in the above range, the larger the accessible surface area and free volume, the higher the CO 2 storage capacity can be achieved in practical applications. In addition, this work shows that the self-diffusivity of CO 2 in the MOFs is comparative in magnitude with that of zeolites.

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Metadata

Authors
Yang, Q., Zhong, C., & Chen, J.-F.
Venue
The Journal of Physical Chemistry C
Published
2008-01-16
Volume
112
Issue
5
Pages
1562-1569
ISSN
  • 1932-7447 (ISSN-L)
  • 1932-7455
OpenAlex
W2075924436
Cited by
264
References
1
FWCI
15.61
Type
journal article
Language
en
Open access
closed

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