Citation: Shiqian WEI, Xinyu TIAN, Hong LIU, Maoxia CHEN, Fan TANG, Qiang FAN, Weifeng FAN, Yu HU. Oxygen reduction reaction/oxygen evolution reaction catalytic performances of different active sites on nitrogen-doped graphene loaded with iron single atoms[J]. Chinese Journal of Inorganic Chemistry, ;2025, 41(9): 1776-1788. doi: 10.11862/CJIC.20250102 shu

Oxygen reduction reaction/oxygen evolution reaction catalytic performances of different active sites on nitrogen-doped graphene loaded with iron single atoms

Shiqian WEI ^{1, 2, 3} ,
Xinyu TIAN ¹ ,
Hong LIU ¹ ,
Maoxia CHEN ¹ ,
Fan TANG ^{1, 2} ,
Qiang FAN ^{1, 2} ,
Weifeng FAN ^{1, 2} ,
Yu HU ^{1, 2,,}

1.
School of New Energy Materials and Chemistry, Leshan Normal University, Leshan, Sichuan 614000, China
2.
Leshan West Silicon Materials Photovoltaic New Energy Industry Technology Research Institute, Leshan, Sichuan 614000, China
3.
Material Corrosion and Protection Key Laboratory of Sichuan Province, Zigong, Sichuan 643000, China

Corresponding author: Yu HU, huyugucas@126.com
Received Date: 25 March 2025
Revised Date: 14 July 2025

Figures(10)

Different types of nitrogen (pyridine nitrogen, pyrrole nitrogen, graphite nitrogen) were doped and iron single atom was loaded on graphene to construct the Fe-N-C structures, and the coordination number (x=3-6) of pyridine nitrogen and iron single atom was changed to study the reaction mechanism of oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) based on the first-principles method. It is found that nitrogen doping and iron single-atom loading both are beneficial to increase the OER/ORR activity of graphene, but for the iron single atoms, or the nitrogen atoms, or the carbon atoms adjacent to nitrogen atoms, these active sites show different catalytic activity. The carbon atom next to graphite nitrogen in Fe-N-C is the best OER active site, while the iron single atom formed a tetra-coordination structure with pyridine nitrogen is the best ORR active site.
- nitrogen-doped graphene,
- iron single atom,
- oxygen reduction reaction,
- oxygen evolution reaction,
- first-principles
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沈阳化工大学材料科学与工程学院沈阳 110142