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Theoretical research of the main conversion path of oxygen atom on Co2C catalysts in the Fischer–Tropsch synthesis process

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Abstract

In this paper, the conversion of oxygen atoms in Fischer–Tropsch synthesis of low carbon olefin (FTO) catalyzed by Co2C was investigated. Density functional theory (DFT) was used to investigate the surface reaction mechanism. The mechanism of H2O and CO2 formation was studied. Then the rate control steps for the generation of both were found. Research shows the key step in the formation of water is the hydrogenation of O to OH with an activation energy of 1.18 eV. The formation of COOH is the key step to the formation of CO2 with an activation energy of 1.78 eV. It is clear that the formation of H2O is kinetically dominant over that of CO2. The formation frequency of water and CO2 at different temperatures was investigated using the kinetic Monte Carlo (KMC) method, where the conversion frequency of H2O is about 1.6 times higher than that of CO2. The article indicates that O atoms are more readily converted to H2O than CO2 in the FTO process occurring over the Co2C catalyst.

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Acknowledgements

This research was supported by the National Natural Science Foundation of China (Grant No. 21978199)

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Authors and Affiliations

  1. Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tian** University, Tian**, 300072, China

    Zhongfeng Geng, Cong **ao, Jiaqi Gao, Hao Gong & Minhua Zhang

  2. Zhejiang Institute of Tian** University, Ningbo, 315201, Zhejiang, China

    Zhongfeng Geng, Cong **ao, Jiaqi Gao, Hao Gong & Minhua Zhang

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  1. Zhongfeng Geng
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Correspondence to Hao Gong.

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Geng, Z., **ao, C., Gao, J. et al. Theoretical research of the main conversion path of oxygen atom on Co2C catalysts in the Fischer–Tropsch synthesis process. Reac Kinet Mech Cat 136, 1915–1932 (2023). https://doi.org/10.1007/s11144-023-02436-6

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