Li Qiang, Ouyang Yixin, Lu Shuaihua, Bai Xiaowan, Zhang Yehui, Shi Li, Ling Chongyi, Wang Jinlan
School of Physics, Southeast University, Nanjing 211189, China.
Chem Commun (Camb). 2020 Aug 27;56(69):9937-9949. doi: 10.1039/d0cc02998j.
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.
电催化有望成为一种很有前景的用于能量转换的清洁替代方案，而寻找有效且稳定的电催化剂至关重要。理论计算通过揭示反应的活性位点和相应的反应机理，在电催化剂性能的合理设计和优化中发挥着重要作用。然而，在实际条件下对电化学过程的模拟，例如电极 - 电解质界面结构以及界面周围物质的动态移动，仍然存在局限性。在本综述中，我们总结了用于描述电催化中热力学和动力学的理论方法及模型的进展，包括溶剂效应、外部施加的电势和多体相互作用。文中涵盖了多种创新方法和模型，并配有具体实例，同时还讨论了未来的发展空间。
