近日，中国科学技术大学季恒星团队确定了原子分散催化剂代表性结构模型。相关论文发表在2025年9月25日出版的《美国化学会志》上。
碳基原子分散催化剂（ADCs）因其高金属原子利用率和优异的催化活性而受到广泛关注。活性催化中心的配位结构对催化性能至关重要；然而，由于实际ADC中固有的结构多样性以及识别中心金属原子周围的轻元素（例如C和N）的难度，准确表征这些结构仍颇具挑战性。
研究组提出了一种解释X射线吸收光谱的方案，从而确定ADC最可能的代表性结构。他们的方法综合了平均配位数、中心金属原子的氧化态以及与这些金属原子结合的特定轻元素。该协议适用于单、双、三金属原子催化剂，为结构分配提供了更合理的方法。通过解决当前ADC结构分配的关键方法局限性，该方法提高了活性位点识别的可靠性，并为更准确地研究催化体系的结构-活性关系提供了基础。
附：英文原文
Title: Identifying Representative Structural Model in Atomically Dispersed Catalysts
Author: Guolei Cai, Haifeng Lv, Yifan Li, Guikai Zhang, Jing Zhang, Xianghua Kong, Xiaojun Wu, Song Jin, Hengxing Ji
Issue&Volume: September 25, 2025
Abstract: Atomically dispersed catalysts (ADCs) embedded within carbon substrates are gaining considerable attention for their high metal atom utilization and exceptional catalytic activity. The coordination structure of the active catalytic center is crucial to catalytic performance; however, accurately characterizing these structures remains challenging due to the inherent structural diversity in real-world ADCs and the difficulty of identifying the light elements (e.g., C and N) surrounding central metal atoms. Herein, we propose a protocol to interpret the X-ray absorption spectroscopy, thereby identifying the most probable representative structures of ADCs. Our method integrates average coordination numbers, oxidation states of central metal atoms, and the specific light elements bonded to these metal atoms. This protocol is applicable to single-, dual-, and trimetal atom catalysts, offering a more rational method for structural assignment. By addressing key methodological limitations in current structural assignments for ADCs, our approach improves the reliability of active site identification and provides a foundation for more accurate structure–activity relationship studies in catalytic systems.
DOI: 10.1021/jacs.5c09614