Journal of Shandong University of Technology(Natural Science Edition), Volume. 39, Issue 5, 56(2025)

The influence of Cu cluster on catalyzing oxygen reduction reaction of boron-nitride single-atom catalysts

LI Weiye1, DONG Yukai1, ZHU Zhaoyan1, SHI Jifeng2, CAO Chaochao3, and LI Qiaoling1、*
Author Affiliations
  • 1School of Materials Science and Engineering, Shandong University of Technology, Zibo 255049, China
  • 2Sinoma High-Tech Nitride Ceramics Company Limited, Zibo 255000, China
  • 3School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China
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    Oxygen reduction reaction (ORR) is the core reaction of proton exchange membrane fuel cell(PEMFC), but its slow oxygen reduction kinetics constrains the energy conversion efficiency of the fuel cell. Single-atom catalysts (SACs) are considered to be effective catalysts for catalyzing the oxygen reduction reaction due to their high atom utilization, but their insufficient active sites and low 4e- selectivity lead to low catalytic efficiency. Cu clusters with different sizes were stretcher-loaded onto the singleatom catalyst Cu@BN using density-functional theory (DFT) calculations to construct Cux/Cu@BN (x=4, 13) composite catalysts in order to investigate the effect of the loading of the clusters on the catalytic oxygen reduction efficiency of Cu@BN single-atom catalysts. The results show that there is a more pro-nounced orbital hybridization between the h-BN carrier and Cu, suggesting that the strong interaction be-tween them makes the catalyst more stable; the cluster-anchored Cu@BN enhances the adsorption and activation of O2 from the active site Cu, with the largest O -O bond length elongation and the largest charge transfer for the adsorbed Cu4/Cu@BN. It is concluded that the loading of Cu clusters can significantly improve the catalytic efficiency of Cu - based monoatomic catalysts,especially Cu4/Cu@BN exhibits the best catalytic performance for the oxygen reduction reaction.

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    LI Weiye, DONG Yukai, ZHU Zhaoyan, SHI Jifeng, CAO Chaochao, LI Qiaoling. The influence of Cu cluster on catalyzing oxygen reduction reaction of boron-nitride single-atom catalysts[J]. Journal of Shandong University of Technology(Natural Science Edition), 2025, 39(5): 56

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    Paper Information

    Received: Jun. 29, 2024

    Accepted: Aug. 22, 2025

    Published Online: Aug. 22, 2025

    The Author Email: LI Qiaoling (lql@sdut.edu.cn)

    DOI:10.13367/j.cnki.sdgc.2025.05.001

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