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Toward Operando Modeling of Electrochemical Processes at Metal-Aqueous Solution Interfaces.
Peibin Kang1, Jun Cheng1, Lingyi Meng2
1State Key Laboratory of Physical Chemistry of Solid Surface, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Journal of Chemical Theory and Computation
|January 28, 2026
Summary
This study introduces a new electrochemical model combining quantum mechanics and continuum methods to simulate metal-aqueous interfaces. The model accurately predicts electrochemical behavior, aiding energy storage and microelectronics research.
Area of Science:
- Electrochemistry
- Computational Chemistry
- Materials Science
Background:
- Electrochemical interfacial processes are complex due to multiscale coupling.
- Existing models struggle to bridge atomic and macroscopic scales.
Purpose of the Study:
- Develop a multiscale electrochemical model for metal-aqueous interfaces.
- Incorporate quantum effects, double-layer phenomena, and fluid dynamics.
- Enable simulations under experimental conditions.
Main Methods:
- Combined classical density functional theory with first-principles calculations.
- Developed a model integrating microscopic, mesoscopic, and macroscopic effects.
- Applied the model to Ag electrodes and hydrogen evolution reactions.
Main Results:
- Successfully reproduced experimental differential capacitance curves for Ag electrodes.
- Quantified contributions of quantum and solution effects.
- Analyzed electrochemical polarization curves for hydrogen evolution reactions.
Conclusions:
- The computationally efficient model bridges atomic and continuum scales.
- Enables previously inaccessible multiscale interface simulations.
- Offers an improved approach for electrochemical systems in energy storage and microelectronics.
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