Fishing ions: this review provides a comprehensive analysis of different approaches in utilizing capacitive deionization (CDI) for selective ion separations and ion removal.

We present porous electrode theory for capacitive deionization (CDI) with electrodes containing nanoparticles that consist of a redox-active intercalation material. A geometry of a desalination cell is considered which consists of two porous electrodes, two flow channels and an anion-exchange membrane, and we use Nernst-Planck theory to describe ion transport in the aqueous phase in all these layers. A single-salt solution is considered, with unequal diffusion coefficients for anions and cations. Similar to previous models for CDI and electrodialysis, we solve the dynamic two-dimensional equations by assuming that flow of water, and thus the advection of ions, is zero in the electrode, and in the flow channel only occurs in the direction along the electrode and membrane. In all layers, diffusion and migration are only considered in the direction perpendicular to the flow of water. Electronic as well as ionic transport limitations within the nanoparticles are neglected, and instead the Frumkin isotherm (or regular solution model) is used to describe local chemical equilibrium of cations between the nanoparticles and the adjacent electrolyte, as a function of the electrode potential. Our model describes the dynamics of key parameters of the CDI process with intercalation electrodes, such as effluent salt concentration, the distribution of intercalated ions, cell voltage, and energy consumption.

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Selective removal of ions from water via capacitive deionization (CDI) is relevant for environmental and industrial applications like water purification, softening, and resource recovery. Prussian blue analogs (PBAs) are proposed as an electrode material for selectively removing cations from water, based on their size. So far, PBAs used in CDI are selective toward monovalent ions. Here, vanadium hexacyanoferrate (VHCF), a PBA, is introduced as a new electrode material in a hybrid CDI setup to selectively remove divalent cations from water. These electrodes prefer divalent Ca 2+ over monovalent Na + , with a separation factor, β Ca/Na ≈3.5. This finding contrasts with the observed monovalent ion selectivity by PBA electrodes. This opposite behavior is understood by density functional theory simulations. Furthermore, coating the VHCF electrodes with a conducting polymer (poly-pyrrole, doped with poly-styrenesulphonate) prevents the contamination of the treated water following the degradation of the electrode. This facile and modular coating method can be effortlessly extended to other PBA electrodes, limiting the extent of treated water contamination during repeated cycling. This study paves the way for tunable selectivity while extending the library of electrodes that can be successfully used in (selective) CDI.