Concentration-dependent binding of CO2 and CD4 in UiO-66 (Zr)

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dc.contributor.authorChevreau, Hen_AU
dc.contributor.authorLiang, WBen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorDuyker, SGen_AU
dc.contributor.authorD'Alessandro, DMen_AU
dc.contributor.authorPeterson, VKen_AU
dc.date.accessioned2021-08-11T02:28:16Zen_AU
dc.date.available2021-08-11T02:28:16Zen_AU
dc.date.issued2015-04-02en_AU
dc.date.statistics2021-08-03en_AU
dc.description.abstractPorous 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 Societyen_AU
dc.identifier.citationChevreau, 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/jp512501ken_AU
dc.identifier.issn1932-7455en_AU
dc.identifier.issue13en_AU
dc.identifier.journaltitleThe Journal of Physical Chemistry Cen_AU
dc.identifier.pagination6980-6987en_AU
dc.identifier.urihttps://doi.org/10.1021/jp512501ken_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11313en_AU
dc.identifier.volume119en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectCarbon dioxideen_AU
dc.subjectZirconiumen_AU
dc.subjectMethaneen_AU
dc.subjectNatural gasen_AU
dc.subjectGreenhouse gasesen_AU
dc.subjectNeutron diffractionen_AU
dc.titleConcentration-dependent binding of CO2 and CD4 in UiO-66 (Zr)en_AU
dc.typeJournal Articleen_AU
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