Electro-catalysis is expected to be a promising clean alternative for energy conversion, and the search for effective and stable electro-catalysts is fundamental. Theoretical calculations play an important role in the rational design and optimization of the performance of electro-catalysts by revealing active sites for reactions and corresponding reaction mechanisms. However, the simulation of electrochemical processes under realistic conditions, for instance, electrode–electrolyte interface structures and the dynamic movement of species around the interface, is still limited. In this review, we summarize advances in theoretical methods and models for the description of thermodynamics and kinetics in electro-catalysis, including solvent effects, externally applied potentials, and many-body interactions. Multiple innovative methods and models are covered with specific examples, and the scope for future development is discussed.

中文翻译：

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关于电催化过程的理论方法和模型的观点。

电催化有望成为一种有希望的清洁能源转换的替代方法，寻找有效和稳定的电催化剂是至关重要的。通过揭示反应的活性位点和相应的反应机理，理论计算在合理设计和优化电催化剂性能中起着重要作用。但是，在实际条件下，例如电极-电解质界面结构以及界面周围物质的动态运动，对电化学过程的模拟仍然受到限制。在这篇综述中，我们总结了用于描述电催化热力学和动力学的理论方法和模型的进展，包括溶剂效应，外部施加的电势和多体相互作用。