Oxygen Coordination on Fe-N-C to Boost Oxygen Reduction Catalysis

Hangjia Shen, Hongjie Peng, Rui Cao, Liu Yang, Yan Gao, Ayse Turak, Tiju Thomas, Xuyun Guo, Ye Zhu, Jiacheng Wang, Minghui Yang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

17 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)517-524
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number1
Publication statusPublished - 14 Jan 2021

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry


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