Recent progress on multiscale modeling of electrochemistry

Computational electrochemistry, an important branch of electrochemistry, has shown its advantages in studying electrode/electrolyte interfaces, such as the structures of electric double layers. However, modeling electrochemical systems is still a challenge, especially in interface electrochemistry, because not only solvation effects and ion distribution in electrolyte solutions should be considered, but also the treatment of the electrode potential and the response of electrolytes to applied potentials. Here, we review the latest development in the field of computational electrochemistry. We first introduce various energy models used in simulating electrolytes and electrodes at multiple scales. Then, to better explain and compare between different methods, we discuss the calculation methods of solution electrochemistry and interface electrochemistry in separate. At last, we introduce the methods to electrify the interfaces in various multiscale models. This review aims to help understand various levels of methods in simulations of different scenarios in electrochemistry, and summarizes a set of schemes covering multiple scales. This article is categorized under: Electronic Structure Theory > Combined QM/MM Methods Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods Electronic Structure Theory > Density Functional Theory

Automated summary

Computational electrochemistry, a vital branch of electrochemistry, plays a significant role in studying electrode/electrolyte interfaces, facing challenges in considering solvation effects, ion distribution, and electrode potential. This review introduces energy models, calculation methods, and ways to electrify interfaces in multiscale models for understanding and simulating electrochemical scenarios.