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Study on mechanism of supercritical water gasification of hemicellulose for hydrogen-rich syngas based on experiments and reaction molecular dynamics simulations

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  • Zhang, Xu
  • Wang, Qing
  • Cui, Da
  • Bai, Jingru
  • Wang, Yuqi
  • Zhang, Jinghui

Abstract

Hydrogen-rich syngas from supercritical water gasification (SCWG) of renewable biomass is a promising technology. However, the mechanistic studies related to experiments and simulations on hemicellulose, an important component of biomass, are still limited. Therefore, in this study, the SCWG mechanism of hemicellulose was investigated using a batch reactor and via ReaxFF molecular dynamics simulations. The results indicated that the long chains of xylan broke to short chains during the heating process, which was accompanied by the occurrence of ring-opening reactions. SCWG occurred more completely with increasing temperature or decreasing concentration, when hydrogen was more selective and methane was produced mainly by gas reforming reactions. At 600 °C and 5 g/100 g water, the total gas yield of xylan SCWG was 38.65 mmol g−1, and the hydrogen yield could reach 14.48 mmol g−1. The liquid products mainly included furfural and phenol. The solid products consisted of a high C content, which could reach more than 90 % at 500 °C, and were dominated by polycyclic aromatic hydrocarbons, and at 600 °C by benzene and naphthalene. Xylan formed carbon balls on the surface of the solid products, while hemicellulose exhibited the formation of a dense porous structure.

Suggested Citation

  • Zhang, Xu & Wang, Qing & Cui, Da & Bai, Jingru & Wang, Yuqi & Zhang, Jinghui, 2024. "Study on mechanism of supercritical water gasification of hemicellulose for hydrogen-rich syngas based on experiments and reaction molecular dynamics simulations," Energy, Elsevier, vol. 298(C).
    • Handle: RePEc:eee:energy:v:298:y:2024:i:c:s0360544224011617
    DOI: 10.1016/j.energy.2024.131388
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    References listed on IDEAS

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    1. Vincent, Immanuel & Bessarabov, Dmitri, 2018. "Low cost hydrogen production by anion exchange membrane electrolysis: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 81(P2), pages 1690-1704.
    2. Wang, Cui & Li, Linfeng & Chen, Yunan & Ge, Zhiwei & Jin, Hui, 2021. "Supercritical water gasification of wheat straw: Composition of reaction products and kinetic study," Energy, Elsevier, vol. 227(C).
    3. Bai, Bin & Wang, Weizuo & Jin, Hui, 2020. "Experimental study on gasification performance of polypropylene (PP) plastics in supercritical water," Energy, Elsevier, vol. 191(C).
    4. Zhang, Xu & Wang, Qing & Cui, Da & Sun, Shipeng & Wang, Zhichao & Wang, Yuqi & Xu, Faxing & Wang, Zhenye & Zhang, Jinghui, 2024. "Mechanism of supercritical water gasification of corn stover for hydrogen-rich syngas: Composition of reaction products," Energy, Elsevier, vol. 288(C).
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