催化作用
过电位
协调数
电催化剂
析氧
密度泛函理论
铱
氧化物
电解
化学
电子转移
无机化学
材料科学
化学工程
物理化学
电化学
计算化学
离子
电极
工程类
电解质
生物化学
有机化学
作者
Kang Hua,Rui Ding,Xiao Duan,Rui Ding,Xiaoke Li,Yongkang Wu,Xiaodong Pi,Jia Li,Jianguo Liu
出处
期刊:ACS applied nano materials
[American Chemical Society]
日期:2023-12-21
卷期号:7 (1): 487-497
被引量:2
标识
DOI:10.1021/acsanm.3c04697
摘要
High-performance single-atomic Ir catalysts can significantly reduce the cost of proton exchange membrane water electrolysis catalysts due to their ultrahigh atomic utilization. However, difficulties remain for a thorough understanding of the coordination structures and their impact on the electrocatalytic oxygen evolution (OER) catalytic activities. In this study, a series of single Ir–Ox catalysts with different coordination numbers (Ir–Ox, where x represents the O coordination number) are simulated using density functional theory calculations, and the effect of coordination number variation on the catalyst performance is investigated. The results show that the optimized electronic structure of the single Ir–O5 coordination structure significantly reduces the free energy barrier of the rate-determining step and improves the OER catalytic activity of the catalyst by promoting electron transfer and optimizing *O intermediate adsorption. Guided by these results, we successfully prepared the single Ir–O5 structure by introducing Ir into Co3O4. At a current density of 10 mA/cm2, the electrocatalyst exhibits an overpotential of 266 mV, which is 40 mV lower than that of IrO2 with an Ir–O6 coordination structure. Additionally, the catalyst demonstrates excellent stability, maintaining uninterrupted operation for 900 h at a current density of 20 mA/cm2. These findings provide a theoretical basis for the preparation of high-performance iridium oxide catalysts.
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