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Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: A computational exploration
Journal article   Peer reviewed

Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: A computational exploration

Q.Y. Yang, Andrew Wiersum, P. L. Llewellyn, V. Guillerm, C. Serre and Guillaume Maurin
Chemical communications (Cambridge, England), Vol.47(34), pp.9603-9605
14/09/2011
DOI: https://doi.org/10.1039/C1CC13543K
PMID: 21799981

Abstract

Chemical Physics Physics
The ligand functionalization effect on the CO2/CH4 separation performance of the MOF type UiO-66(Zr) was explored computationally. The -SO3H and -CO2H functionalized forms show the highest selectivity, good working capacity and medium ranged CO2 adsorption enthalpy that make these materials very promising for physisorption-based processes.

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