COF-C₄N, an effective oxygen evolution reaction (OER) electrocatalyst with a low overpotential, has ideal N-edge cavities for anchoring transition metal (TM) sites to achieve single atom catalysts (SACs) with higher OER activity. To screen out the optimal TM, two descriptors for characterizing the OER activities are proposed based on systematic density-functional theory calculations for two different classes of COF, TM-COF-C₄N and TM-Aza-CMP. Among them, Co-COF-C₄N and Ni-COF-C₄N are theoretically suggested to be highly active and low-cost OER SACs for target synthesis. Followed by a series of structural characterizations (PXRD, XPS, FT-IR, EXAFS, ICP, TEM and SEM) as well as OER performance measurement, it is confirmed that Co-COF-C₄N exhibits excellent OER activity with an overpotential of 280 mV at 10 mA cm⁻², more active than most of previously reported OER electrocatalysts. The molecular mechanism underlying the high activity is explored.

COF-C ₄ N 是一种有效的析氧反应 (OER) 电催化剂，具有低过电位，具有理想的 N 边缘空腔，可用于锚定过渡金属 (TM) 位点，以实现具有更高 OER 活性的单原子催化剂 (SAC)。为了筛选出最佳 TM，基于系统的密度泛函理论计算，针对两类不同的 COF，TM-COF-C ₄ N 和 TM-Aza-CMP，提出了两个描述 OER 活性的描述符。其中，Co-COF-C ₄ N和Ni-COF-C ₄ N理论上被认为是用于目标合成的高活性和低成本的OER SACs。随后通过一系列结构表征（PXRD、XPS、FT-IR、EXAFS、ICP、TEM 和 SEM）以及 OER 性能测量，证实 Co-COF-C_{4 N 表现出优异的 OER 活性，在 10 mA cm} ^-2下的过电势为 280 mV，比大多数先前报道的 OER 电催化剂更具活性。探索了高活性背后的分子机制。