山东理工大学学报（自然科学版）2025，Vol.39Issue(5)：56-60,65,6.
Cu团簇对BN基单原子催化剂催化氧还原的影响
The influence of Cu cluster on catalyzing oxygen reduction reaction of boron-nitride single-atom catalysts
摘要
Abstract
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-selec-tivity lead to low catalytic efficiency.Cu clusters with different sizes were stretcher-loaded onto the single-atom 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 signifi-cantly improve the catalytic efficiency of Cu-based monoatomic catalysts,especially Cu4/Cu@BN exhibits the best catalytic performance for the oxygen reduction reaction.关键词
六方氮化硼/单原子催化剂/团簇催化剂/氧还原反应/密度泛函理论Key words
h-BN/single atom catalyst/cluster catalysts/oxygen reduction reaction/density functional theory分类
通用工业技术引用本文复制引用
李炜烨,董昱恺,朱兆岩,史纪峰,曹超超,李巧灵..Cu团簇对BN基单原子催化剂催化氧还原的影响[J].山东理工大学学报（自然科学版）,2025,39(5):56-60,65,6.基金项目
山东省自然科学基金项目(ZR2022QB173) （ZR2022QB173）
