Mechanistic study of oxide participation in the C*cycle catalysis over Fe<sub>5</sub>C<sub>2</sub>

He Fugui; Kong Xiangbin; Zhang Tong; Zheng Bing; Lu Kuan; Zhang Jianli; Zhao Tiansheng; Gao Xinhua; He Yurong

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Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂

Updated：2026-03-13

- Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂
- Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂
- 中国化学工程学报（英文） 2026年89卷第1期页码：208-219
- Affiliations：
  
  State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, School of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
  State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
- Author bio：
  
  Corresponding authors. E-mail addresses: gxh@nxu.edu.cn(X. Gao)
  hyr@nxu.edu.cn(Y. He).
- Funds：
  
  The authors are grateful to the National Natural Science Foun-dation of China(22002008;22202226;22468042);Ningxia Key Research and Development Project(2022BEE03002;2022BSB03056);the Fourth Batch of Ningxia Youth Talents Supporting Program(TJGC2019022);West Light Foundation of the Chinese Academy of Sciences.(XAB2019AW02)
- DOI：
  中图分类号：
- 收稿：2025-04-10，
  
  修回：2025-08-09，
  
  录用：2025-08-13，
  
  网络首发：2025-09-19，
  
  纸质出版：2026-01
- Accepted：
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He Fugui, Kong Xiangbin, Zhang Tong, 等. Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂[J]. 中国化学工程学报（英文）, 2026,89(1):208-219.

He Fugui, Kong Xiangbin, Zhang Tong, et al. Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂[J]. Chinese Journal of Chemical Engineering, 2026, 89(1): 208-219.
He Fugui, Kong Xiangbin, Zhang Tong, 等. Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂[J]. 中国化学工程学报（英文）, 2026,89(1):208-219. DOI：

He Fugui, Kong Xiangbin, Zhang Tong, et al. Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂[J]. Chinese Journal of Chemical Engineering, 2026, 89(1): 208-219. DOI：

摘要

Abstract

The conversion of CO

into high value added chemicals

via

the Fischer-Tropsch synthesis (FTS) reaction has attracted significant attention. The surface oxygenation environment is a significant factor influencing the performance of the catalyst. In this work

spin-polarized density-functional theory calculations have been used to investigate the adsorption and reactions of CO

and H to generate CH

and CH

OH on Fe

(100) surfaces with varying OH*coverage. On the pure Fe

(100) surface

surface C*preferentially reacts with hydrogen to form CH

exposing C*vacancy. CO

favors adsorbing on the C*vacancy to further dissociating and activating. The co-adsorption of OH*promotes the C*cycle process by facilitating the hydrogenation of C*. The Fe

surface with an oxide interface is favorable for reducing Fe

thereby maintaining the dynamic stability of the surface. Therefore

surface oxidation is inevitably involved in the entire C*cycle of the FTS reaction and regulates the relative content of iron oxides and iron carbides. Our work can contribute to the rational modulation of

the surface C* cycle

thereby enhancing catalyst performance.

关键词

Keywords

references

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Mechanistic study of oxide participation in the C*cycle catalysis over Fe5C2

Mechanistic study of oxide participation in the C*cycle catalysis over Fe5C2

DOI：

摘要

Abstract

关键词

Keywords

references

Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂

Mechanistic study of oxide participation in the C*cycle catalysis over Fe₅C₂