High performance and cost-effective electrocatalysts are crucial to the oxygen evolution reaction (OER) in water splitting. Herein, we use density functional theory (DFT) calculation to systematically explore the catalytic activities of single-metallic organic frameworks (s-MOFs, such as Fe₃₆C₁₀₈O₁₅₆), dual-metallic organic frameworks (d-MOFs, such as Fe₂₆Co₁₀C₁₀₈O₁₅₆, Fe₃₀Ni₆C₁₀₈O₁₅₆), and tri-metallic organic frameworks (t-MOFs, such as Fe₂₆Ni₂Co₈C₁₀₈O₁₅₆) for electrocatalytic OER. The DFT calculation and experimental results suggest that the OER performance could be promoted with reduced activation energy barrier and accelerated kinetics by introducing Co and Ni into the unit cell of Material of Institute Lavioisier (MIL). The optimized t-MOFs exhibited an ultra-low overpotential of only 200 mV at the current density of 10 mA cm⁻² and a small Tafel slope of 34 mV dec⁻¹. This work proposes that the t-MOFs induced multi-metallic active sites and synergetic effect are promising strategies in designing highly efficient and robust OER electrocatalysts.

高性能和具有成本效益的电催化剂对于水分解中的析氧反应 (OER) 至关重要。在此，我们利用密度泛函理论（DFT）计算系统地探索了单金属有机骨架（s-MOFs，如 Fe ₃₆ C ₁₀₈ O ₁₅₆）、双金属有机骨架（d-MOFs，如Fe ₂₆ Co ₁₀ C ₁₀₈ O ₁₅₆、Fe ₃₀ Ni ₆ C ₁₀₈ O ₁₅₆）和三金属有机骨架（t-MOFs，如Fe ₂₆ Ni ₂ Co ₈ C ₁₀₈O ₁₅₆ ) 用于电催化 OER。DFT 计算和实验结果表明，通过将 Co 和 Ni 引入到 Institute of Lavioisier (MIL) 的晶胞中，可以通过降低活化能势垒和加速动力学来提高 OER 性能。优化的 t-MOF 在 10 mA cm ^-2的电流密度下表现出仅 200 mV 的超低过电位和 34 mV dec ^-1的小塔菲尔斜率。这项工作提出，t-MOFs 诱导的多金属活性位点和协同效应是设计高效和稳健的 OER 电催化剂的有前途的策略。