Development and application of fluid density functional theory for novel electrochemical interfaces

Abstract

Electrochemical interfaces exist in diverse electrochemical devices, and the performance of these devices is directly related to the physical and chemical properties of the interface. However, it is difficult to in situ measure and characterize the structure and properties of electrochemical interfaces in experimental conditions. It is necessary to develop methods that can describe interface behavior to reveal the relationship between electrochemical interfaces and device performance. Fluid density functional theory (FDFT) stands out for its function to accurately describe the complex interface phenomena during the electrochemical process. A series of research methods based on FDFT continues to emerge. In this perspective, the development history and applications in various fields of FDFT are summarized, including time-dependent FDFT, reaction-coupled FDFT, and quantum density functional theory combined FDFT (i.e. joint density functional theory). By comparing the similarities and differences of different methods, we hope our work could further promote the long-term development of electrochemical interface models and methods.