CH<sub>4</sub> formation and C—C coupling mechanism on (011) surface of η-Fe<sub>2</sub>C Fischer-Tropsch catalyst

SONG Nan; PAN Minjian; CHEN Bingxu; QIAN Gang; DUAN Xuezhi; ZHOU Xinggui

doi:10.11949/0438-1157.20190065

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CH₄ formation and C—C coupling mechanism on (011) surface of η-Fe₂C Fischer-Tropsch catalyst

Catalysis\, kinetics and reactors | 更新时间：2026-07-24

- CH₄ formation and C—C coupling mechanism on (011) surface of η-Fe₂C Fischer-Tropsch catalyst
- CIESC Journal Vol. 70, Issue 7, Pages: 2540-2547(2019)
- 作者机构：
  
  华东理工大学化学工程联合国家重点实验室，上海 200237
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20190065
  CLC： TQ 032.4
- Received：21 January 2019，
  
  Revised：2019-04-04，
  
  Online First：24 July 2026，
  
  Published：05 July 2019
- 稿件说明：
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宋楠, 潘敏建, 陈炳旭, 钱刚, 段学志, 周兴贵. 费托催化剂η-Fe₂C (011)上CH₄形成及C－C耦合机理研究[J]. 化工学报, 2019, 70(7): 2540-2547 DOI: 10.11949/0438-1157.20190065.

SONG Nan, PAN Minjian, CHEN Bingxu, QIAN Gang, DUAN Xuezhi, ZHOU Xinggui. CH₄ formation and C—C coupling mechanism on (011) surface of η-Fe₂C Fischer-Tropsch catalyst[J]. CIESC Journal, 2019, 70(7): 2540-2547 DOI: 10.11949/0438-1157.20190065.
宋楠, 潘敏建, 陈炳旭, 钱刚, 段学志, 周兴贵. 费托催化剂η-Fe₂C (011)上CH₄形成及C－C耦合机理研究[J]. 化工学报, 2019, 70(7): 2540-2547 DOI: 10.11949/0438-1157.20190065. DOI：

SONG Nan, PAN Minjian, CHEN Bingxu, QIAN Gang, DUAN Xuezhi, ZHOU Xinggui. CH₄ formation and C—C coupling mechanism on (011) surface of η-Fe₂C Fischer-Tropsch catalyst[J]. CIESC Journal, 2019, 70(7): 2540-2547 DOI: 10.11949/0438-1157.20190065. DOI：

摘要

C是低温Fe基费托催化剂的主要活性相，研究其上费托反应机理具有十分重要的意义。从原子尺度上通过密度泛函理论(DFT)计算研究了Fe

C稳定晶相η-Fe

C的(011)表面上甲烷形成和C—C耦合的反应机理。计算结果表明，η-Fe

C(011)表面上甲烷形成的有效能垒为1.03 eV，其低于CH

+CH

耦合反应的有效能垒（1.52～2.98 eV），且最可能的C—C耦合反应路径为C+CH

。进一步比较研究了η-Fe

C(011)表面与其他Fe基费托催化剂表面之间的CH

和C

选择性差异，发现选择性高度敏感于Fe基催化剂的表面与体相结构，其中η-Fe

C(011)表面具有较高的甲烷选择性。

Abstract

C is the main active phase of low temperature Fe-based Fischer-Tropsch catalysts. It is of great significance to study the mechanism of Fischer-Tropsch reaction. Herein

spin-polarized density functional theory(DFT) calculations are performed to investigate the mechanism of CH

formation and C—C coupling on the η-Fe

C(011) surface

where this crystal phase is thermodynamically stable. The calculated results show that the effective barrier of CH

formation on such surface is 1.03 eV

lower than those of C—C coupling

and the C + CH

is the most likely C—C coupling pathways. Subsequently

the effective barrier difference between the CH

formation and C

—C

coupling is used as a descriptor to compare the difference of the Ficher-Tropsch synthesis (FTS) selectivity between the η-Fe

C(011) surface and other Fe-based catalysts surfaces. The FTS selectivity is found to be highly sensitive to the crystal phases and surfaces of Fe-based catalysts

and the η-Fe

C(011) surface shows relatively high CH

selectivity.

关键词

Keywords

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CH4 formation and C—C coupling mechanism on (011) surface of η-Fe2C Fischer-Tropsch catalyst

DOI：10.11949/0438-1157.20190065

摘要

Abstract

关键词

Keywords

references

CH₄ formation and C—C coupling mechanism on (011) surface of η-Fe₂C Fischer-Tropsch catalyst