催化作用
氧气
氧原子
化学
Atom(片上系统)
金属
催化循环
协调数
同步加速器
氧还原
结晶学
纳米技术
组合化学
材料科学
物理化学
分子
物理
有机化学
离子
计算机科学
电化学
核物理学
嵌入式系统
电极
作者
Hangjia Shen,Hong‐Jie Peng,Rui Cao,Liu Yang,Yan Gao,Ayse Turak,Tiju Thomas,Xuyun Guo,Ye Zhu,Jiacheng Wang,Minghui Yang
标识
DOI:10.1021/acs.jpclett.0c02812
摘要
The coordination environments of iron (Fe) in Fe–N–C catalysts determine their intrinsic activities toward oxygen reduction reactions (ORR). The precise atomic-level regulation of the local coordination environments is thus of critical importance yet quite challenging to achieve. Here, atomically dispersed Fe–N–C catalyst with O–Fe–N2C2 moieties is thoroughly studied for ORR catalysis. Advanced synchrotron X-ray characterizations, along with theoretical modeling, explicitly unraveled the penta-coordinated nature of the Fe center in the catalytic domain and the energetically optimized ORR pathways on the well-tailored O–Fe–N2C2 moieties. The combined structure identification from both experiments and theory provides an opportunity to understand the role of the coordination environments in directing the catalytic activity of single-atom or single-site catalysts; not only the center metal atom but also the whole coordinating atoms participate in the catalytic cycle.
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