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Study on the kinetics of chemical structure reaction in coal catalyzed by OH free radicals

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  • Zhang, Xun
  • Lu, Bing
  • Qiao, Ling
  • Ding, Cong

Abstract

This study investigated the influence of OH free radicals on the reactivity of aromatic rings and their side chain active groups. Quantum chemistry theory and in situ diffuse reflectance infrared Fourier transform spectroscopy were applied to perform simulations and experiments. Density functional theory was used to calculate the electrophilic substitution of aromatic hydrocarbons of six model structures by OH free radicals. The reactivities of the key elementary reaction of the side chain active group before and after the reaction were compared. The results showed that the reaction energy barriers of the addition and elimination of OH radicals of aromatic hydrocarbons were lower than 40 kJ/mol, indicating that the reactions can occur at room temperature and emit large amounts of heat. The electronic effect of phenolic hydroxyl and benzene rings further improved the reactivity of the aromatic ring C–H. Combining these results with the change rule of the phenolic hydroxyl structure in coal under isothermal oxidation conditions, we conclude that OH radicals participate in the formation of the phenolic hydroxyl structure and further catalyze the oxidation reaction of coal at low temperatures. This finding is significant for the heat storage stage of low-temperature oxidation in coal.

Suggested Citation

  • Zhang, Xun & Lu, Bing & Qiao, Ling & Ding, Cong, 2023. "Study on the kinetics of chemical structure reaction in coal catalyzed by OH free radicals," Energy, Elsevier, vol. 285(C).
    • Handle: RePEc:eee:energy:v:285:y:2023:i:c:s036054422302947x
    DOI: 10.1016/j.energy.2023.129553
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    References listed on IDEAS

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    1. Zhang, Xun & Zou, Jiahui & Lu, Bing & Huang, Ge & Yu, Chen & Liang, Huimin, 2023. "Experimental study on effect of mudstone on spontaneous combustion of coal," Energy, Elsevier, vol. 285(C).
    2. Li, Lei & Ren, Ting & Zhong, Xiaoxing & Wang, Jiantao, 2022. "Study of ambient temperature oxidation in low metamorphic coal and the oxidation mechanism," Energy, Elsevier, vol. 252(C).
    3. Miao, Guodong & Li, Zenghua & Yang, Jingjing & Yang, Yongliang & Liu, Hao, 2023. "Microstructure evolution and higher-molecular-weight gas emission during the low temperature oxidation of coal," Energy, Elsevier, vol. 282(C).
    4. Zhang, Yanni & Shu, Pan & Deng, Jun & Duan, Zhengxiao & Li, Lele & Zhang, Lulu, 2022. "Analysis of oxidation pathways for characteristic groups in coal spontaneous combustion," Energy, Elsevier, vol. 254(PA).
    5. Li, Jin-liang & Lu, Wei & Li, Jin-hu & Zhang, Qinsong & Zhuo, Hui, 2022. "Thermodynamics of oxygen-containing intermediates and their role in coal spontaneous combustion," Energy, Elsevier, vol. 260(C).
    6. Dong, Maifan & Feng, Lele & Qin, Botao, 2023. "Characteristics of coal gasification with CO2 after microwave irradiation based on TGA, FTIR and DFT theory," Energy, Elsevier, vol. 267(C).
    7. Jun Deng & Yang Xiao & Junhui Lu & Hu Wen & Yongfei Jin, 2015. "Application of composite fly ash gel to extinguish outcrop coal fires in China," Natural Hazards: Journal of the International Society for the Prevention and Mitigation of Natural Hazards, Springer;International Society for the Prevention and Mitigation of Natural Hazards, vol. 79(2), pages 881-898, November.
    8. Meng, Xianliang & Sun, Jiali & Chu, Ruizhi & Fan, Lulu & Jiang, Xiaofeng & Tang, Ludeng & Zheng, Donglin, 2023. "Effect of active functional groups in coal on the release behavior of small molecule gases during low-temperature oxidation," Energy, Elsevier, vol. 273(C).
    9. Cai, Jiawen & Yu, Zhaoyang & Yang, Shengqiang & Tang, Jingxia & Ma, Zhenqian & Xie, Xionggang & Hu, Xincheng, 2023. "Fractal characteristics of coal surface structure during low-temperature oxidation and its effect on oxidizability," Energy, Elsevier, vol. 284(C).
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