Recent Progress toward Ab Initio Modeling of Electrocatalysis
Recent Progress toward Ab Initio Modeling of Electrocatalysis
复制标题
电催化从头算模型的最新进展
DOI：
10.1021/acs.jpclett.1c02086
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发表时间：
2021-09-09
影响因子：
5.7
通讯作者：
Cheng, Jun
中科院分区：
文献类型：
--
作者：
Le, Jia-Bo;Yang, Xiao-Hui;Cheng, Jun
电极电势是控制电化学界面处的电催化反应的关键因素，此外，还已知pH和溶质（例如，阳离子）对电催化有显著影响。理解这些效应需要电化学界面的微观信息，其中理论模拟可以发挥重要作用。该观点总结了电化学界面建模方法的最新进展，包括描述界面处电解质的不同方法和电极表面充电的不同方案。在最后一节中，我们提供了一个展望未来的发展建模方法及其应用电催化。
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.