Activity and stability origin of core–shell catalysts: unignorable atomic diffusion behavior

作者：Yuanyuan Xue, Letian Chen, Lijuan Zhang, Gengfeng Zheng, Xu Zhang, Zhen Zhou · 发表于：Chemical Science · 年份：2025 · DOI：10.1039/d4sc08019j · 被引用次数：13 · 研究领域：Catalytic Processes in Materials Science、Electrocatalysts for Energy Conversion、Catalysis and Oxidation Reactions

molecular dynamic simulations, and experiments. The results reveal that the synergistic effects between the alloy core and carbon shell facilitate the formation of Fe-N-C active sites and replenish metal sites when central metal atoms detach. The metal core and catalytic environment function as an "ammunition depot" and "automatic loader," respectively, ensuring long-term stability. Notably, atomic diffusion behaviors are identified as critical for the formation and regeneration of active sites during the ORR/OER. This work provides new insights into the activity and stability of core-shell catalysts and emphasizes the importance of reconstruction and dynamic structural evolution in electrocatalysts.