Modeling Interfacial Dynamics on Single Atom Electrocatalysts: Explicit Solvation and Potential Dependence,Accounts of Chemical Research

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Modeling Interfacial Dynamics on Single Atom Electrocatalysts: Explicit Solvation and Potential Dependence
Accounts of Chemical Research ( IF 16.4 ) Pub Date : 2024-01-03 , DOI: 10.1021/acs.accounts.3c00589
Zisheng Zhang ₁ , Jun Li ₂ , Yang-Gang Wang

Affiliation

Single atom electrocatalysts, with noble metal-free composition, maximal atom efficiency, and exceptional reactivity toward various energy and environmental applications, have become a research hot spot in the recent decade. Their simplicity and the isolated nature of the atomic structure of their active site have also made them an ideal model catalyst system for studying reaction mechanisms and activity trends. However, the state of the single atom active sites during electrochemical reactions may not be as simple as is usually assumed. To the contrary, the single atom electrocatalysts have been reported to be under greater influence from interfacial dynamics, with solvent and electrolyte ions perpetually interacting with the electrified active center under an applied electrode potential. These complexities render the activity trends and reaction mechanisms derived from simplistic models dubious.

中文翻译：

单原子电催化剂的界面动力学建模：显式溶剂化和电位依赖性

单原子电催化剂具有不含贵金属成分、最大原子效率以及对各种能源和环境应用的优异反应活性，已成为近十年来的研究热点。它们的简单性和活性位点原子结构的孤立性也使它们成为研究反应机理和活性趋势的理想模型催化剂系统。然而，电化学反应过程中单原子活性位点的状态可能并不像通常假设的那么简单。相反，据报道单原子电催化剂受到界面动力学的更大影响，溶剂和电解质离子在施加的电极电势下不断与带电活性中心相互作用。这些复杂性使得从简单模型得出的活动趋势和反应机制变得可疑。

更新日期：2024-01-03

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