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A comprehensive study of hydrophobic silica aerogel pyrolysis mechanism

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  • Zuo, Wenzhe
  • Zhang, Yuling
  • Wu, Xiaoyu
  • Guo, Saiping
  • Du, Haipeng
  • Li, Hongcheng
  • He, Song

Abstract

Hydrophobic silica aerogels (SAs) have extensive applications in aerospace, thermal insulation, and other fields. However, they pose fire hazards, and their pyrolysis mechanism is not yet fully understood. In this study, we systematically investigated the pyrolysis mechanism of hydrophobic SAs using a combination of TG-FTIR-MS experiments, ReaxFF molecular dynamics (MD) simulations, and DFT calculations. The TG-FTIR-MS experimental results show that the SAs begin to pyrolyze at 551 K. The initial reaction step involves methyl groups detaching from the SAs, producing ·CH3 radicals. Trace quantities of C2H6 are formed via recombination of ·CH3 radicals. As the temperature further increases, significant quantities of CH4 and smaller quantities of C2H4 are generated. ReaxFF MD simulations reveal that at temperatures exceeding 2600 K, the Si-O bonds of the SAs molecule break, generating oxygen-containing products such as H2O, CO, and H2CO, with the SAs molecule pyrolyzing into numerous small fragments. DFT calculation results show that the energy requirement for the detachment of a methyl group from the SAs molecule is 325.51 kJ/mol. Overall, this study lays a theoretical foundation for the structural optimization and industrial application of hydrophobic SAs.

Suggested Citation

  • Zuo, Wenzhe & Zhang, Yuling & Wu, Xiaoyu & Guo, Saiping & Du, Haipeng & Li, Hongcheng & He, Song, 2025. "A comprehensive study of hydrophobic silica aerogel pyrolysis mechanism," Energy, Elsevier, vol. 337(C).
    • Handle: RePEc:eee:energy:v:337:y:2025:i:c:s0360544225042744
    DOI: 10.1016/j.energy.2025.138632
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    References listed on IDEAS

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    3. Chen, Yi-Feng & Su, Sheng & Zhang, Jia-Kai & Xiang, Jun & Pan, Wei-Guo, 2025. "Understanding the effect of sodium on NOx precursors and PAHs formation during coal pyrolysis: A combined experimental and DFT study," Energy, Elsevier, vol. 318(C).
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