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    • Tuning Electrocatalytic Water Oxidation Activity: Insights from the Active-Site Distance in LnCu6 Clusters

    Jia-Nan Chen,Zhong-Hua Pan,Fu-Li Sun,Ping-Xin Wu,Shou-Tian Zheng, Gui-Lin Zhuang,La-Sheng Long,Lan-Sun Zheng,Xiang-Jian Kong

    SMALL（2024）

    Xiamen Univ | Zhejiang Univ Technol | Fuzhou Univ

    Cited 1|Views16
    Abstract
    Atomically precise metal clusters serve as a unique model for unraveling the intricate mechanism of the catalytic reaction and exploring the complex relationship between structure and activity. Herein, three series of water-soluble heterometallic clusters LnCu(6), abbreviated as LnCu(6)-AC (Ln=La, Nd, Gd, Er, Yb; HAC=acetic acid), LnCu(6)-IM (Ln=La and Nd; IM=Imidazole), and LnCu(6)-IDA (Ln=Nd; H2IDA=Iminodiacetic acid) are presented, each featuring a uniform metallic core stabilized by distinct protected ligands. Crystal structure analysis reveals a triangular prism topology formed by six Cu(2+)ions around one Ln(3+)ion in LnCu(6), with variations in CuCu distances attributed to different ligands. Electrocatalytic oxygen evolution reaction (OER) shows that these different LnCu6clustersexhibit different OER activities with remarkable turnover frequency of 135 s(-1)for NdCu6-AC, 79 s(-1)for NdCu6-IM and 32 s(-1)for NdCu6-IDA. Structural analysis and Density Functional Theory (DFT) calculations underscore the correlation between shorter CuCu distances and improves OER catalytic activity, emphasizing the pivotal role of active-site distance in regulating electrocatalytic OER activities. These results provide valuable insights into the OER mechanism and contribute to the design of efficient homogeneous OER electrocatalysts.
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    Key words
    active-site distance,clusters,homogeneous catalytic,molecular catalysis,water oxidation
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    【要点】：研究通过调节原子级精确金属簇中活性位点距离，揭示了电催化水氧化反应活性的变化规律，为高效均相电催化剂的设计提供了新思路。
    

    【方法】：作者合成了三种系列的水溶性异金属簇，分别为LnCu(6)-AC、LnCu(6)-IM和LnCu(6)-IDA，并利用X射线晶体学分析和密度泛函理论（DFT）计算研究了活性位点距离与电催化活性的关系。
    

    【实验】：通过电催化氧气进化反应（OER）实验，发现不同系列的金属簇展现出不同的OER活性，其中NdCu6-AC的转换频率最高，达到135 s(-1)，而NdCu6-IDA最低，为32 s(-1)。实验使用的数据集名称未在文中明确提及。