Please use this identifier to cite or link to this item: http://hdl.handle.net/2440/112680
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Type: Journal article
Title: Concentration-dependent binding of CO₂ and CD₄ in UiO 66(Zr)
Other Titles: Concentration-dependent binding of CO(2) and CD(4) in UiO 66(Zr)
Author: Chevreau, H.
Liang, W.
Kearley, G.
Duyker, S.
D'Alessandro, D.
Peterson, V.
Citation: Journal of Physical Chemistry C, 2015; 119(13):6980-6987
Publisher: American Chemical Society
Issue Date: 2015
ISSN: 1932-7447
1932-7455
Statement of
Responsibility: 
Hubert Chevreau, Weibin Liang, Gordon J. Kearley, Samuel G. Duyker, Deanna M. D'Alessandro, and Vanessa K. Peterson
Abstract: Porous metal−organic frameworks (MOFs) have emerged as promising materials for the capture of carbon dioxide (CO₂) and its separation from methane (CH₄) during the industrially important “sweetening” of sour natural-gas. The excellent thermal and chemical stability of the highly porous UiO-66(Zr) material, combined with good selectivity for CO₂ over CH₄, makes this material a prime candidate for such applications. Using a combination of neutron powder-diffraction and density-functional theory, we examine the details of the binding of CO₂ and CH₄ in UiO-66(Zr) over the industrially relevant 3.6-9.0 mmol/g concentration range, corresponding to the material that is half to fully saturated with CO₂. This work builds on the previously reported preferred site for CO₂ and CH₄ in UiO-66(Zr), establishing further sites and determining the strength and nature of the guest−host interaction at these. We find the UiO-66(Zr)···CO₂ interactions are significantly affected by the concentration of CO₂ as the binding of CO₂ is enhanced by interguest interactions.
Rights: © 2015 American Chemical Society
RMID: 0030073782
DOI: 10.1021/jp512501k
Appears in Collections:Chemical Engineering publications

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