Structure-property relationships of porous materials for carbon dioxide separation and capture

Christopher E. Wilmer, Omar K. Farha, Youn-Sang Bae, Joseph T. Hupp, Randall Q. Snurr

Research output: Contribution to journalArticle

218 Citations (Scopus)

Abstract

There is an urgent need to identify porous materials that can efficiently separate CO2 from mixtures of gases, such as the exhaust of fossil-fuel-based power plants and from impure sources of CH4 (e.g., natural gas and landfill gas). Recently, researchers have investigated collections of porous metal-organic frameworks (MOFs) with the intent of finding correlations between CO2 separation ability and various material properties. However, due to the limited size of the collections, no clear correlations were found for material properties such as pore size, surface area, and pore volume, leaving researchers with little guidance in the design of new materials. In this work we drastically expand the scope of previous studies to include over 130 000 hypothetical MOFs, using molecular simulation to generate the adsorption properties. The resulting data exhibit sharply defined structure-property relationships that were not apparent when smaller collections of MOFs were considered. We show clear correlations between purely structural characteristics (e.g., pore size, surface area, and pore volume), as well as chemical characteristics (i.e., functional groups), with five adsorbent evaluation criteria taken from the engineering literature. These reported structure-property relationships can serve as a map for experimental synthesis going forward.

Original languageEnglish
Pages (from-to)9849-9856
Number of pages8
JournalEnergy and Environmental Science
Volume5
Issue number12
DOIs
Publication statusPublished - 2012 Dec 1

Fingerprint

Carbon Dioxide
Porous materials
Carbon dioxide
carbon dioxide
Metals
Pore size
metal
Materials properties
surface area
Gases
Land fill
Fossil fuels
Adsorbents
Functional groups
functional group
fossil fuel
natural gas
Natural gas
power plant
Power plants

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Environmental Chemistry
  • Pollution
  • Nuclear Energy and Engineering

Cite this

Wilmer, Christopher E. ; Farha, Omar K. ; Bae, Youn-Sang ; Hupp, Joseph T. ; Snurr, Randall Q. / Structure-property relationships of porous materials for carbon dioxide separation and capture. In: Energy and Environmental Science. 2012 ; Vol. 5, No. 12. pp. 9849-9856.
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Structure-property relationships of porous materials for carbon dioxide separation and capture. / Wilmer, Christopher E.; Farha, Omar K.; Bae, Youn-Sang; Hupp, Joseph T.; Snurr, Randall Q.

In: Energy and Environmental Science, Vol. 5, No. 12, 01.12.2012, p. 9849-9856.

Research output: Contribution to journalArticle

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