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

Published on Oct 1, 2021in Chemical Physics Letters2.029
· DOI :10.1016/J.CPLETT.2021.138949
Ningkai Shu (China University of Petroleum), Zhikun Wang8
Estimated H-index: 8
(China University of Petroleum)
+ 3 AuthorsQiang Lyu3
Estimated H-index: 3
(China University of Petroleum)
Abstract null null 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.
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