Volume 51 Issue 11
Nov.  2023
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Article Navigation >  Journal of Fuel Chemistry and Technology  > 2023  >  51(11): 1540-1564
HE Fu-gui, ZHANG Tong, LIANG Jie, LI Hai-peng, HE Yu-rong, GAO Xin-hua, ZHANG Jian-li, ZHAO Tian-sheng. Application of DFT calculation in the study of iron-based catalyst for Fischer-Tropsch synthesis[J]. Journal of Fuel Chemistry and Technology, 2023, 51(11): 1540-1564. doi: 10.1016/S1872-5813(23)60366-4
Citation: HE Fu-gui, ZHANG Tong, LIANG Jie, LI Hai-peng, HE Yu-rong, GAO Xin-hua, ZHANG Jian-li, ZHAO Tian-sheng. Application of DFT calculation in the study of iron-based catalyst for Fischer-Tropsch synthesis[J]. Journal of Fuel Chemistry and Technology, 2023, 51(11): 1540-1564. doi: 10.1016/S1872-5813(23)60366-4
shu

Application of DFT calculation in the study of iron-based catalyst for Fischer-Tropsch synthesis

doi: 10.1016/S1872-5813(23)60366-4
  • 1.

    Ningxia University, School of Chemistry and Chemical Engineering, State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Yinchuan 750021, China

  • 2.

    Institute of Coal Chemical Industry Technology, National Energy Group Ningxia Coal Industry Co., Ltd., Yinchuan 750411, China

Funds:  The project was supported by the National Natural Science Foundation of China (22002008, 21965029), Ningxia Key Research and Development Project (2022BEE03002, 2022BSB03056), the Natural Science Foundation of Ningxia (2022AAC03040), the Fourth Batch of Ningxia Youth Talents Supporting Program (TJGC2019022) and West Light Foundation of the Chinese Academy of Sciences (XAB2019AW02).
  • Received Date: 2023-02-28
  • Accepted Date: 2023-04-02
  • Rev Recd Date: 2023-04-01
    • Available Online: 2023-05-06
  • Publish Date: 2023-11-13
    Abstract
  • Fischer-Tropsch synthesis (FTS) is the key technology of indirect coal liquefaction. Iron-based catalysts are commonly used. Due to the complexity of phase transition and the difficulty of in-situ characterization, density functional theory (DFT) has become a necessary means to study the adsorption and reaction of surface species on iron-based catalysts. In this review, the formation of different iron carbide phases and the adsorption properties of surface species were discussed based on the surface chemical properties of iron-carbon compounds. Then, the elementary reactions involved in the current DFT calculation research are briefly described. The research of chain initiation, chain growth, and chain termination under different mechanisms is summarized. Combined with the experimental research progress, the regulation mechanism of the promoters on the structure and performance of iron-based catalysts was reviewed. Finally, the existing problems of iron-based catalysts are summarized. The role of surface carbon in the reactions and the effects of various phases are prospected combined with recent results.
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