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Study on the Reaction Path of -CH 3 and -CHO Functional Groups during Coal Spontaneous Combustion: Quantum Chemistry and Experimental Research

Author

Listed:
  • Lanjun Zhang

    (School of Environment and Chemical Engineering, Jiangsu Ocean University, Lianyungang 222005, China)

  • Yujia Han

    (School of Environment and Chemical Engineering, Jiangsu Ocean University, Lianyungang 222005, China)

  • Dexin Xu

    (School of Environment and Chemical Engineering, Jiangsu Ocean University, Lianyungang 222005, China)

  • Qin Jiang

    (School of Environment and Chemical Engineering, Jiangsu Ocean University, Lianyungang 222005, China)

  • Haihui Xin

    (School of Faculty of Safety Engineering, China University of Mining & Technology, Xuzhou 221116, China)

  • Chenhui Fu

    (School of Environment and Chemical Engineering, Jiangsu Ocean University, Lianyungang 222005, China)

  • Wenjing He

    (School of Environment and Chemical Engineering, Jiangsu Ocean University, Lianyungang 222005, China)

Abstract

Coal spontaneous combustion (CSC) is a disaster that seriously threatens safe production in coal mines. Revealing the mechanism of CSC can provide a theoretical basis for its prevention and control. Compared with experimental research is limited by the complexity of coal molecular structure, the quantum chemical calculation method can simplify the complex molecular structure and realize the exploration of the mechanism of CSC from the micro level. In this study, toluene and phenylacetaldehyde were used as model compounds, and the quantum chemical calculation method was adopted. The reaction processes of the methyl and aldehyde groups with oxygen were investigated with the aid of the Gaussian 09 software, using the B3LYP functional and the 6-311 + G(d,p) basis set and including the D3 dispersion correction. On this basis, the generation mechanisms of CO and CO 2 , two important indicator gases in the process of CSC, were explored. The calculation results show that the Gibbs free energy changes and enthalpy changes in the two reaction systems are both of negative values. Accordingly, it is judged that the reactions belong to spontaneous exothermic reactions. In the reaction processes, the activation energy of CO is less than that of CO 2 , indicating that CO is formed more easily in the above-two reaction processes. In addition, the variations in concentrations of important oxidation products (CO and CO 2 ) and main active functional groups (such as methyl, carboxyl and carbonyl) with temperature were revealed through a low-temperature oxidation experiment. The experimental results verify the accuracy of the above quantum chemical reaction path. Moreover, it is also found that the generation mechanisms of CO and CO 2 in coal samples with different metamorphic degrees are different. To be specific, for low-rank coal (HYH), CO and CO 2 mainly come from the oxidation of alkyl side chains; for high-rank coal (CQ), CO is produced by the oxidation of alkyl side chains, and CO 2 is attributed to the inherent oxygen-containing structure.

Suggested Citation

  • Lanjun Zhang & Yujia Han & Dexin Xu & Qin Jiang & Haihui Xin & Chenhui Fu & Wenjing He, 2022. "Study on the Reaction Path of -CH 3 and -CHO Functional Groups during Coal Spontaneous Combustion: Quantum Chemistry and Experimental Research," Energies, MDPI, vol. 15(13), pages 1-16, July.
    • Handle: RePEc:gam:jeners:v:15:y:2022:i:13:p:4891-:d:855621
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    References listed on IDEAS

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    1. Xuyao Qi & Cunxiang Wei & Qizhong Li & Libin Zhang, 2016. "Controlled-release inhibitor for preventing the spontaneous combustion of coal," 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. 82(2), pages 891-901, June.
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