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
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
Received: Jun. 29, 2024
Accepted: Aug. 22, 2025
Published Online: Aug. 22, 2025
The Author Email: LI Qiaoling (lql@sdut.edu.cn)