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|Title:||Concentration-dependent binding of CO2 and CD4 in UiO-66 (Zr)|
|Publisher:||American Chemical Society|
|Citation:||Chevreau, H., Liang, W., Kearley, G. J., Duyker, S. G., D’Alessandro, D. M., & Peterson, V. K. (2015). Concentration-dependent binding of CO2 and CD4 in UiO-66 (Zr). The Journal of Physical Chemistry C, 119(13), 6980-6987. doi:10.1021/jp512501k|
|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. © 2015 American Chemical Society|
|Appears in Collections:||Journal Articles|
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