Multivariate modulation of Zr6 UiO-66 for enhanced cooperative CO2 adsorption through defect multi-functionalisation

Abstract

The multivariate modulation of MOFs allows for the simultaneous introduction of multiple functionalities at defect sites during synthesis, enhancing the MOF porosity. By the thoughtful choice of modulators’ functionalities targeted at CO2 adsorption, the designed dimodulated MOF, UiO-66-NH2/SO3, has a 6.6 mmol/g CO2 adsorption at 273K and 1 bar, a 2.15-fold increase compared to the pristine MOF and a 1.6-fold enhancement compared to the single-modulated MOFs. This enhancement is due to the cooperative effect of functional units, which is supported by Monte Carlo simulations.