Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: a computational exploration |
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| Authors: | Yang Qingyuan Wiersum Andrew D Llewellyn Philip L Guillerm Vincent Serre Christian Maurin Guillaume |
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| Affiliation: | Department of chemical Engineering, Beijing University of Chemical Technology, Beijing 100029, China. |
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| Abstract: | The ligand functionalization effect on the CO(2)/CH(4) separation performance of the MOF type UiO-66(Zr) was explored computationally. The -SO(3)H and -CO(2)H functionalized forms show the highest selectivity, good working capacity and medium ranged CO(2) adsorption enthalpy that make these materials very promising for physisorption-based processes. |
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