Unveiling the CO2 adsorption sites in the triangular channels of Fe2(BDPNH2) metal-organic framework by in situ HR-PXRD

The experiment proposed hereafter is meant to get structural understanding of CO2 adsorption by the novel amino-tagged metal-organic framework (MOF) Fe2(BDP-NH2)3 [H2BDP-NH2 = 2-amino-1,4-bis(pyrazol-4-yl)benzene], taking advantage of in situ high resolution powder X-ray diffraction (HR-PXRD) at different temperatures and CO2 loadings. HR-PXRD has been already exploited (ID22) with the known isomorphous Fe2(BDP)3 [H2BDP = 1,4-bis(pyrazol-4-yl)benzene] [1], unveiling the CO2/framework interactions. The same experiment on Fe2(BDP-NH2)3 will enable us to unveil its CO2 adsorption sites and host-guest interactions, thus disclosing the role of the NH2-function in the adsorption process. Also through a comparison with the HR-PXRD results obtained on Fe2(BDP)3, this experiment will allow a deeper understanding of the improved CO2 separation properties we observed after amino functionalization.[2] This will also open the way to the design and synthesis of improved, new generation adsorbents.