Citation: FANG Yahui, LIU Zhipan. Insight into the Important Electrochemical Reactions from First-Principles Calcualtions[J]. Chinese Journal of Catalysis, ;2019, 40(s1): 90-97. shu

Insight into the Important Electrochemical Reactions from First-Principles Calcualtions

FANG Yahui ^1, ,
LIU Zhipan ²

1.
School of Chemical and Environmental Engineering, Shanghai Institute of Technology, Shanghai 201418, China;
2.
Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Key Laboratory of Computational Physical Science(Ministry of Education), Fudan University, Shanghai 200433, China

Fund Project: This work was supported by the National Key Research and Development Program of China (2018YFA0208600), and the National Science Foundation of China (21573149, 21533001, 91745201).

The development of electrochemistry theory dates back more than a century, from the Gouy-Chapman-Stern (GCS) double layer, phenomenological Tafel kinetics to the classical charge transfer Marcus theory and to the First-Principles simulations. The recent years have seen the rapid development in the application of first principles density functional theory (DFT) simulation on the solid/liquid interface. This article reviews the current theoretical methods for electrochemistry modelling, i.e simple thermodynamic method, periodic continuum solvation method (DFT/CM-MPB) and quantum mechanics molecular dynamics (QMMD). These methods have been applied to provide the atomic level insights into the nature of electrochemical double layer, charge transfer and the potential~current curve of electrocatalytic reaction. Despite these progresses, there is plenty of room for the new design and the improvement of theoretical methods for better describing the complex solid/liquid interface and the reaction therein.
- electrochemistry,
- first principles calculations,
- solid/liquid interface,
- double layer,
- Tafel kinetics,
- charge transfer coefficient
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