Recent Advances in Electrochemical Kinetics Simulations and Their Applications in Pt-based Fuel Cells

Authors

Ji-Li Li, 1. Collaborative Innovation Center of Chemistry for Energy Material, Key Laboratory of Computational Physical Science (Ministry of Education), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China;
Ye-Fei Li, 1. Collaborative Innovation Center of Chemistry for Energy Material, Key Laboratory of Computational Physical Science (Ministry of Education), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China;Follow
Zhi-Pan Liu, 1. Collaborative Innovation Center of Chemistry for Energy Material, Key Laboratory of Computational Physical Science (Ministry of Education), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China;2. Key Laboratory of Synthetic and Self-Assembly Chemistry for Organic Functional Molecules, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China;Follow

Corresponding Author

Ye-Fei Li(yefeil@fudan.edu.cn);
Zhi-Pan Liu(zpliu@fudan.edu.cn)

Abstract

Theoretical simulations of electrocatalysis are vital for understanding the mechanism of the electrochemical process at the atomic level. It can help to reveal the in-situ structures of electrode surfaces and establish the microscopic mechanism of electrocatalysis, thereby solving the problems such as electrode oxidation and corrosion. However, there are still many problems in the theoretical electrochemical simulations, including the solvation effects, the electric double layer, and the structural transformation of electrodes. Here we review recent advances of theoretical methods in electrochemical modeling, in particular, the double reference approach, the periodic continuum solvation model based on the modified Poisson-Boltzmann equation (CM-MPB), and the stochastic surface walking method based on the machine learning potential energy surface (SSW-NN). The case studies of oxygen reduction reaction by using CM-MPB and SSW-NN are presented.

Graphical Abstract

Keywords

CM-MPB, machine learning, SSW, LASP

DOI Link

https://doi.org/10.13208/j.electrochem.210851

Publication Date

2022-02-28

Online Available Date

2022-02-28

Revised Date

2021-12-21

Received Date

2021-11-04

Recommended Citation

Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu. Recent Advances in Electrochemical Kinetics Simulations and Their Applications in Pt-based Fuel Cells[J]. Journal of Electrochemistry, 2022 , 28(2): 2108511.
DOI: 10.13208/j.electrochem.210851
Available at: https://jelectrochem.xmu.edu.cn/journal/vol28/iss2/1