The engineering of high-performance battery-type electrode materials highly depends on the guidance from the combination of experimental analysis and theoretical simulation. Herein, the joint experimental–theoretical investigation provides a mechanistic explanation for the electrochemical performance enhancement in bimetallic metal–organic frameworks (MOFs). The superior CoNi-MOF in our study exhibits advanced electrochemical energy storage performance, achieving a high specific capacity of 382 C g^–1 (1 A g^–1), 2.0 and 1.4 times that of Co-MOF and Ni-MOF, respectively. Such a significant enhancement results from the surface-controlled reaction kinetics and the low onset potential contributed by the well-tuned electronic structures of bimetallic MOFs. Our study opens up new perspectives for understanding the advantages of mixed metal sites in MOFs for electrochemical energy storage.

中文翻译：

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对电池型双金属金属-有机框架的先进储能机制的动力学和热力学洞察

高性能电池型电极材料的工程化高度依赖于实验分析与理论模拟相结合的指导。在此，联合实验-理论研究为双金属金属-有机骨架 (MOF) 的电化学性能增强提供了机制解释。^{我们研究中的优质 CoNi-MOF 表现出先进的电化学储能性能，实现了 382 C g –1}（1 A g ^–1）的高比容量), 分别是 Co-MOF 和 Ni-MOF 的 2.0 和 1.4 倍。如此显着的增强是由表面控制的反应动力学和双金属 MOF 良好调整的电子结构所贡献的低起始电位引起的。我们的研究为理解 MOF 中混合金属位点在电化学储能方面的优势开辟了新的视角。