Ningxia University, School of Chemistry and Chemical Engineering, State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering
Institute of Coal Chemical Industry Technology, National Energy Group Ningxia Coal Industry Co., Ltd.

费托合成是煤炭间接液化的关键技术。铁基催化剂是常用的FTS催化剂。受反应过程中相变复杂性和原位表征困难的限制，密度泛函理论(DFT)成为研究铁基催化剂表面物种吸附和反应的必要手段。本工作以铁碳化合物的表面化学性质作为出发点，探讨了不同碳化铁物相的形成条件及表面物种吸附性能，简述了当前DFT计算研究涉及的FTS基元反应，总结了不同机制下链引发、链增长、链终止的机理研究。结合实验研究进展，总结了助剂的加入对铁基催化剂结构和性能的调控机理，结合一些前沿研究，对目前铁基催化剂存在的问题进行总结，对表面碳在催化反应中的作用和各物相催化作用差异等问题进行了展望。

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.

国家自然科学基金(22002008, 21965029)，宁夏回族自治区重点研发计划(2022BEE03002, 2022BSB03056)，宁夏自然科学基金(2022AAC03040)，第四批宁夏青年科技人才托举工程(TJGC2019022)和中国科学院“西部之光”(XAB2019AW02)资助

何富贵, 张曈, 梁洁, 李海鹏, 何育荣, 高新华, 张建利, 赵天生. DFT计算在铁基催化剂费托合成反应研究中的应用[J]. 燃料化学学报（中英文）, 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.