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

[摘要]：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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