材料科学
密度泛函理论
氢
掺杂剂
催化作用
乙烯
电化学
兴奋剂
化学物理
杂原子
格子(音乐)
再分配(选举)
可逆氢电极
物理化学
X射线吸收光谱法
电子结构
选择性
电子
无机化学
电流密度
电迁移
电催化剂
铜
联轴节(管道)
电子效应
作者
Shanshan Chen,Xiao-Rong Wen,Wen‐Jun Xie,Haoxiang Sun,Fang‐Yu Ren,Hongru Li,Liang‐Nian He
摘要
ABSTRACT Electrochemical CO 2 reduction to ethylene requires Cu sites that simultaneously enrich carbon intermediates, promote C–C coupling, and suppress hydrogen evolution at high current density. Heteroatom doping is widely used to tune Cu‐based catalysts. However, conventional single‐dopant strategies typically impose either electron donation or electron withdrawal, limiting their ability to balance these coupled interfacial processes. Herein, a Y single‐atom and Cl co‐modified Cu 2 O catalyst (Y 0.19 ‐Cu 2 O‐Cl) is developed to create lattice‐confined donor–acceptor pairs for bidirectionally modulating Cu electronic states. Formation energy calculations prove the favorable thermodynamics of Y–Cl co‐doping configuration. HAADF‐STEM, XPS, and XAS support atomically dispersed Y, retained Cl‐containing species, and coupled charge redistribution within the Cu 2 O‐derived matrix. In situ Raman/ATR‐SEIRAS and density functional theory calculations reveal that Y favors *CO enrichment, whereas Cl modifies hydrogen adsorption; the two dopants synergistically regulate Cu + active sites and lower the C–C coupling energy barrier from 0.75 to 0.39 eV. Consequently, the catalyst achieves an FE C2H4 of 62.5% at 656.6 mA cm −2 and maintains higher ethylene selectivity than the singly modified controls, establishing donor–acceptor electronic pairing as a strategy for industrial‐grade current densities for CO 2 electroreduction.
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