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

Q.Y. Yang (1) , Andrew Wiersum (2) , P. L. Llewellyn (2) , V. Guillerm (3) , C. Serre (3) , Guillaume Maurin (1)

1 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie
3 ILV - Institut Lavoisier de Versailles

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.

Domaines: Chimie-Physique [physics.chem-ph]

Q.Y. Yang, Andrew Wiersum, P. L. Llewellyn, V. Guillerm, C. Serre, et al.. Functionalizing porous zirconium terephthalate UiO-66(Zr) for natural gas upgrading: A computational exploration. Chemical Communications, 2011, 47, pp.9603. ⟨10.1039/C1CC13543K⟩. ⟨hal-00607908⟩