Growing interest in p‐block metal single‐atom catalysts (PM‐SACs) is driven by their low toxicity, economic viability, and transition metal‐like catalytic properties. However, selection criteria for p‐block single‐atom species and catalytic mechanisms of PM‐SACs remain unclear. This study explores the catalytic abilities of PM‐SACs and their transition metal counterparts (TM‐SACs) based on polymetric carbon nitride (PCN) for photocatalytic hydrogen peroxide (H2O2) production. Using thermodynamic barriers as a key descriptor, it was found that PM‐SACs can surpass TM‐SACs in H2O2 production due to a lower energy barrier for *OOH intermediate formation resulting from optimized p‐p hybridization. Specifically, Sb‐SAC based on PCN shows the highest apparent quantum yield of 35.3% at 400 nm. This study offers a rationale for the utilization of p‐block SACs in the context of sustainable chemical synthesis.

中文翻译：

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p-嵌段金属基单原子催化剂在光催化 H2O2 生产中超越过渡金属同类催化剂


人们对 p 区金属单原子催化剂 (PM-SAC) 的兴趣日益浓厚，这是由于其低毒性、经济可行性和类似过渡金属的催化特性。然而，p 区单原子种类的选择标准和 PM-SAC 的催化机制仍不清楚。本研究探讨了基于聚合氮化碳（PCN）的 PM-SAC 及其过渡金属对应物（TM-SAC）用于光催化过氧化氢（H2O2）生产的催化能力。使用热力学势垒作为关键描述符，发现 PM-SAC 在 H2O2 生产中可以超越 TM-SAC，因为优化的 p-p 杂化导致 *OOH 中间体形成的能垒较低。具体而言，基于 PCN 的 Sb-SAC 在 400 nm 处表现出最高的表观量子产率为 35.3%。这项研究为在可持续化学合成的背景下使用 p-block SAC 提供了理论依据。