University Chemistry ›› 2025, Vol. 40 ›› Issue (3): 148-152.doi: 10.12461/PKU.DXHX202405166

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Classical Density Functional Theory for Understanding Electrochemical Interface

Meifeng Zhu1,2, Jin Cheng2, Kai Huang2, Cheng Lian2, Shouhong Xu2, Honglai Liu2   

  1. 1 International Elite Engineering School, East China University of Science and Technology, Shanghai 200237, China;
    2 School of Chemical and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China
  • Received:2024-05-27 Accepted:2024-09-02 Published:2025-03-19
  • Contact: Cheng Lian E-mail:liancheng@ecust.edu.cn

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Abstract: Understanding abstract electrochemical interface phenomena is a key challenge in electrochemical education. Classical density functional theory (CDFT) calculations enable the visualization of ion density distributions at electrochemical interfaces. Introducing CDFT in the classroom facilitates the clear visualization of electrochemical interfaces, helping students grasp the mechanisms of electrochemical processes. Furthermore, this approach facilitates exploration of applications in advanced fields such as chemical power sources and enhanced oil recovery. Consequently, this approach significantly enhances teaching effectiveness and inspires students' enthusiasm for learning.

Key words: Electrochemical interface, Double electric layer, Classical density functional theory, Electrochemical teaching