Single-atom catalysts (SACs) have attracted the attention of the scientific community due to a number of attractive properties allowing their application in different catalytic processes, including electrochemical ones. Due to the nature of the active site, consisting of only a few atoms, SACs are also very attractive for theoretical modeling as the active site can be directly translated into the computational model. However, as a rule, the possibility of the active site change induced by pH and electrode potential is disregarded in theoretical models. This Perspective emphasizes the need to address the actual state of SA electrocatalysts under operating conditions before considering their catalytic activity and selectivity. The concept of surface Pourbaix plot, well-known in electrochemistry, can be directly transferred to SACs, providing valuable insights and guidance for developing novel catalytic materials. We discuss recent approaches to designing Pourbaix plots for SACs and outline the importance of properly treating the actual state of SACs and other emerging types of catalysts.

中文翻译：

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单原子催化剂：您真的是单原子吗？


单原子催化剂 （SAC） 因其许多吸引人的特性而引起了科学界的关注，使其可以应用于不同的催化过程，包括电化学过程。由于活性位点的性质仅由几个原子组成，SAC 对于理论建模也非常有吸引力，因为活性位点可以直接转换为计算模型。然而，通常，理论模型中忽略了 pH 值和电极电位引起的活性位点变化的可能性。该观点强调，在考虑 SA 电催化剂的催化活性和选择性之前，需要先解决其在操作条件下的实际状态。表面 Pourbaix 图的概念在电化学中广为人知，可以直接转移到 SAC 中，为开发新型催化材料提供有价值的见解和指导。我们讨论了为 SAC 设计 Pourbaix 图的最新方法，并概述了正确处理 SAC 和其他新兴类型催化剂的实际状态的重要性。