Rational construction of positively charged polyamide nanofiltration membranes for precision cation separations

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Nanofiltration has gained extensive attention in various energetically efficient separations towards a sustainable water–energy nexus. However, state-of-the-art polyamide nanofiltration membranes are constrained by the inherent trade-off between water permeance and solute selectivity, and a remarkable improvement in membrane permselectivity remains a big challenge. Here we conceived a density functional theory (DFT) assisted surface modification approach using triaminoguanidine hydrochloride (TGH) as the functional modifier to fabricate polyamide membranes with extremely high surface electropositivity and well-defined nanopores to overcome this challenge. Experimental data and DFT simulation results show that TGH surface modification can significantly manipulate surface charges and polarity to facilitate water permeation and enhance Donnan exclusion selectivity. Compared with the pristine benchmark membrane, the TGH-modified membrane exhibited a 4-fold increase in water permeance and a 6-fold increase in salt rejection, which successfully breaks the trade-off, excellent monovalent/divalent cation selectivity, and superior operational stability over a wide range of testing pressure, feed pH, and operation time, outperforming state-of-the-art membranes with similar chemistry. Taken together, this study demonstrates a feasible and reliable method combining DFT and experiments to rationally tailor the membrane characteristics at the molecular level, enabling the successful fabrication of effective polyamide nanofiltration membranes with precisely regulated structural and surface properties for water purification and precision ion separations.