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

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.