The 3d transition metals have been investigated as active centers in NiOOH to catalyze oxygen evolution reaction (OER); however, questions about the mechanism remain. Here, we study how cobalt (Co) and iron (Fe) doping and CoFe codoping determine the OER activity of NiOOH via experiments and theoretical calculations. The results show that both Co and Fe, with enhanced density of states near the Fermi level, decrease the overpotential by increasing the binding energy of O∗ and consequently exhibit higher activities than nickel. In particular, Fe, with nearly optimal O∗ binding energy, exhibits the lowest overpotential of 181 mV to reach 50 mA cm⁻². In the case of CoFe codoping, Co alters the electronic states of Fe, which weakens the Fe-OOH bond and slightly increases the overpotential. Based on the calculated activities, an overpotential contour plot is constructed, providing guidance for catalyst design via modulating electronic structures and intermediate binding energies.

3 d过渡金属已经被研究作为在NiOOH的催化氧析出反应（OER）活性中心; 但是，有关该机制的问题仍然存在。在这里，我们通过实验和理论计算研究钴（Co）和铁（Fe）的掺杂以及CoFe共掺杂如何确定NiOOH的OER活性。结果表明，在费米能级附近具有增强的态密度的Co和Fe都通过增加O *的结合能来降低过电势，因此比镍具有更高的活性。特别是，具有几乎最佳的O *结合能的Fe表现出最低的181 mV过电位，达到50 mA cm ^-2。在CoFe共掺杂的情况下，Co改变了Fe的电子态，这削弱了Fe-OOH键并略微增加了超电势。基于计算的活度，构建了一个超电势轮廓图，通过调节电子结构和中间结合能为催化剂设计提供指导。