Regulation, quantification and application of the effect of functional groups on anion selectivity in capacitive deionization.

Capacitive deionization (CDI) has been widely studied as a highly efficient method for the removal of charged pollutants in sewage. However, the control of ion selectivity has always been challenging, limiting the application of this approach. In this article, the regulation of different acid/base functional group distributions on the selectivity of four anions are comprehensively discussed. The effects are quantified through simulations and statistical analysis. Finally, optimized CDI is used for the simultaneous denitrification and dephosphorization of municipal wastewater. The results show that carboxyl groups significantly promote the selectivity of dihydrogen phosphate and that amino groups promote the selectivity of sulfate and dihydrogen phosphate. Density functional theory is used to calculate the influence of the functional groups on the anion adsorption energy. Compared with other anions, the energy released is improved when carboxyl groups are included in the adsorption of dihydrogen phosphate. The increase in the released energy is highest when amino groups participate in the adsorption of sulfate and is second-highest when they participate in the adsorption of dihydrogen phosphate. Statistical analysis shows that the valence and hydration energy of the anion and the effect of the functional groups on anion adsorption are significantly related to anion adsorption (P < 0.05), and the correlation coefficient of the model is 0.7253. A CDI stack for the removal of phosphorus and nitrogen under high background ion concentrations is constructed and applied, and it is shown that the treated wastewater meets higher discharge standards. Moreover, the method reaches nearly 80% water production under optimized operating modes. This study reveals the importance of functional groups in ion-selective regulation and provides a potential method for high-standard wastewater treatment.