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Molecular Dynamics Investigation of the Gasification and Hydrogen Production Mechanism of Phenol in Supercritical Water

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  • Zhigang Liu

    (International Institute for Innovation, Jiangxi University of Science and Technology, Ganzhou 341000, China
    State Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi’an Jiaotong University, Xi’an 710049, China)

  • Liang Wu

    (International Institute for Innovation, Jiangxi University of Science and Technology, Ganzhou 341000, China)

  • Yue Qiu

    (International Institute for Innovation, Jiangxi University of Science and Technology, Ganzhou 341000, China)

  • Fan Liu

    (International Institute for Innovation, Jiangxi University of Science and Technology, Ganzhou 341000, China)

  • Lei Yi

    (International Institute for Innovation, Jiangxi University of Science and Technology, Ganzhou 341000, China)

  • Bin Chen

    (International Institute for Innovation, Jiangxi University of Science and Technology, Ganzhou 341000, China
    State Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi’an Jiaotong University, Xi’an 710049, China)

Abstract

Supercritical water gasification is an efficient and clean method for converting biomass into hydrogen-rich gas. Phenol plays a crucial role as an intermediate product in biomass supercritical water gasification, and studying its reaction pathway in supercritical water is essential for understanding the chemical reaction mechanism and optimizing biomass energy conversion processes. In this paper, we investigated the conversion mechanism of phenol gasification and hydrogen production in supercritical water using a combined approach of reactive force field (ReaxFF) and density functional theory (DFT). We determined the decomposition pathways and product distribution of phenol in supercritical water. The calculation results demonstrate that in the supercritical water system, the efficiency of phenol conversion for hydrogen production is approximately 27 times higher than that of hydrogen production through gasification in the pyrolysis state. Moreover, both the carbon conversion rate and hydrogenation rate in the supercritical water system are significantly higher compared to those in the pyrolysis system. Furthermore, we found that the energy in the supercritical system is approximately half that of the pyrolysis system, favoring the ring-opening reactions of phenol and promoting hydrogen production. In contrast, the pyrolysis system produces a greater quantity of aromatic compounds, leading to tar formation and having significant implications for both the reaction process and reactor design. Additionally, we conducted comparative experiments between the supercritical water gasification process and the pyrolysis process to explore the advantages of supercritical water gasification.

Suggested Citation

  • Zhigang Liu & Liang Wu & Yue Qiu & Fan Liu & Lei Yi & Bin Chen, 2023. "Molecular Dynamics Investigation of the Gasification and Hydrogen Production Mechanism of Phenol in Supercritical Water," Sustainability, MDPI, vol. 15(17), pages 1-10, August.
    • Handle: RePEc:gam:jsusta:v:15:y:2023:i:17:p:12880-:d:1225298
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    References listed on IDEAS

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    1. Chen, Jingwei & Wang, Chenxi & Shang, Wenxue & Bai, Yu & Wu, Xiaomin, 2023. "Study on the mechanisms of hydrogen production from alkali lignin gasification in supercritical water by ReaxFF molecular dynamics simulation," Energy, Elsevier, vol. 278(PA).
    2. Solomon, Barry D. & Krishna, Karthik, 2011. "The coming sustainable energy transition: History, strategies, and outlook," Energy Policy, Elsevier, vol. 39(11), pages 7422-7431.
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