(393d) Advancing Boron Removal Performance in Capacitive Deionization

The increasing global demand for clean water in the face of freshwater scarcity has prompted a quest for innovative solutions. In this context, capacitive deionization (CDI) emerges as a promising desalination technology and an energy efficient alternative for selective ion removal particularly in scenarios involving low salt concentrations. Ion selectivity in CDI systems can be modulated through diverse mechanisms including modification of functional groups on nanoporous electrode materials. In this work, we use molecular simulations to explore the effect of surface functional group modifications on porous carbon electrodes to facilitate selective boron electrosorption. Our findings show that surface modification significantly enhances electrode performance for boron removal and selectivity. Specifically, we identify hydroxyl groups as a crucial factor in improving boron removal capacity and illustrate the underlying mechanisms of boron selectivity. The identification of molecular features for enhancing boron removal and selectivity demonstrates the role of interactions between functional groups and boron in regulating the electrosorption process.