Recent Progress toward Ab Initio Modeling of Electrocatalysis,The Journal of Physical Chemistry Letters

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Recent Progress toward Ab Initio Modeling of Electrocatalysis
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-09-09 , DOI: 10.1021/acs.jpclett.1c02086
Jia-Bo Le _{1,

2} , Xiao-Hui Yang ₂ , Yong-Bin Zhuang ₂ , Mei Jia ₂ , Jun Cheng ₂

Affiliation

Electrode potential is the key factor for controlling electrocatalytic reactions at electrochemical interfaces, and moreover, it is also known that the pH and solutes (e.g., cations) of the solution have prominent effects on electrocatalysis. Understanding these effects requires microscopic information on the electrochemical interfaces, in which theoretical simulations can play an important role. This Perspective summarizes the recent progress in method development for modeling electrochemical interfaces, including different methods for describing the electrolytes at the interfaces and different schemes for charging up the electrode surfaces. In the final section, we provide an outlook for future development in modeling methods and their applications to electrocatalysis.

中文翻译：

电催化 Ab Initio 建模的最新进展

电极电位是控制电化学界面电催化反应的关键因素，此外，众所周知，溶液的pH值和溶质（如阳离子）对电催化有显着影响。了解这些效应需要有关电化学界面的微观信息，其中理论模拟可以发挥重要作用。本视角总结了电化学界面建模方法开发的最新进展，包括描述界面处电解质的不同方法以及为电极表面充电的不同方案。在最后一节中，我们展望了建模方法的未来发展及其在电催化中的应用。

更新日期：2021-09-23

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