Progress toward adsorption mechanism exploration method for capacitive deionization: Experimental, mathematical model, computational chemistry and machine learning

Capacitive deionization (CDI) is a novel and prospective technique mainly for desalination, featuring low-cost, easy maintenance, and environmental-friendly. As CDI develops by leaps and bounds, the electrode materials, the cell architectures, and the application fields have gained a lot of progress as reported. In order to optimize electrode materials, innovate cell architectures, broaden application fields, CDI adsorption mechanism exploration, as a necessary and important approach, have aroused enormous interest by researchers. This work provides a review of the strategies for investigating CDI adsorption mechanism form four aspects: experimental, mathematical model, computational chemistry, and machine learning, accompanied by discussing the prospects of these methods. Through a fine-grained summarization of the correlative reports from initial studies to the publications of late, it is expected that the meticulous statement of the characteristics, progress, and challenges of these exploration methods in this review can provide a fundamental support to facilitate prospective development of CDI.