Effect of linker configuration and functionalization on the seawater desalination performance of Zr-MOF membrane

Molecular dynamics simulations were performed to explore the effect of linker configuration and functionalization on the desalination of Zr-MOF membranes. PTP containing diphenyl rings at linker end and one triple bond at middle has the best permeability (34.50 L/cm2 day MPa). PTP was functionalized by –OH, –CH3, -CF3 and -Cl at two positions that are closer to metal cluster or middle of linker. The Zr-MOF membrane with unmodified PTP has a salt rejection rate 72%, while after functionalization the maximum value reaches 93%. The attraction and blocking effect of functionalized linkers lead to different water permeations and salt rejection rates.