文献类型：期刊文献

英文题名：Development and application of fluid density functional theory for novel electrochemical interfaces

作者：Cheng, Jin[1];Li, Jia-Hui[1];Lian, Cheng[1];Liu, Honglai[1]

机构：[1]East China Univ Sci & Technol, Shanghai Engn Res Ctr Hierarch Nanomat, Frontiers Sci Ctr Materiobiol & Dynam Chem, Sch Chem & Mol Engn,State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2023

卷号：41

外文期刊名：CURRENT OPINION IN CHEMICAL ENGINEERING

收录：;EI(收录号：20233114476588);WOS:【SCI-EXPANDED(收录号:WOS:001050862300001)】；

基金：This work was sponsored by the National Key Research and Development Program of China (No. 2019YFC1906702) , the National Natural Science Foundation of China (No. 91834301, 22278127) , the State Key Laboratory of Clean Energy Utilization (Open Fund Project No. ZJUCEU2021005) , the Fundamental Research Funds for the Central Universities (No. 2022ZFJH004) , and the Shanghai Rising-Star Program (No. 21QA1401900) . Cheng Jin thanks Ms. Zhang Man for her helpful dis- cussion.

语种：英文

摘要：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.