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In depth understanding of the oxidation characteristics of hydrophobic silica aerogels

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  • Zuo, Wenzhe
  • Sheng, Hongliang
  • Zhang, Yuling
  • Wu, Xiaoyu
  • Li, Hongcheng
  • Huang, Yajun
  • He, Song

Abstract

Hydrophobic silica aerogels (SAs) have broad application prospects in thermal insulation materials and other fields. Although they pose a risk of flammability in an air atmosphere, their oxidation characteristics remain insufficiently studied at present. In this paper, the oxidation characteristics of the hydrophobic SAs were investigated systematically by experiments, ReaxFF molecular dynamics (MD) simulations and DFT calculations. The TG-FTIR-MS results show that the reaction rate increases significantly at 640 K. This is because oxygen promotes the oxidation of the SAs, thereby generating a large quantity of products such as H2CO and CO. The XPS and FTIR results indicate that after the SAs were heat-treated in an air atmosphere, most of the methyl groups detached from the SAs, and the Si-CH3 groups were converted to Si-OH groups. The ReaxFF MD simulations demonstrate that as the SAs are oxidized, a large number of CH3 groups are replaced by OH groups, causing the destruction of the spatial structure of the SAs and a significant volume reduction. The DFT calculations show that oxygen can facilitate the detachment of the methyl groups on the surface of the SAs, thereby producing CH3O2, with an energy barrier of 95.23 kJ/mol.

Suggested Citation

  • Zuo, Wenzhe & Sheng, Hongliang & Zhang, Yuling & Wu, Xiaoyu & Li, Hongcheng & Huang, Yajun & He, Song, 2025. "In depth understanding of the oxidation characteristics of hydrophobic silica aerogels," Energy, Elsevier, vol. 339(C).
    • Handle: RePEc:eee:energy:v:339:y:2025:i:c:s0360544225047401
    DOI: 10.1016/j.energy.2025.139098
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    References listed on IDEAS

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    1. Li, Jiayin & Hu, Xiaowu & Zhang, Chuge & Luo, Wenxing & Jiang, Xiongxin, 2021. "Enhanced thermal performance of phase-change materials supported by mesoporous silica modified with polydopamine/nano-metal particles for thermal energy storage," Renewable Energy, Elsevier, vol. 178(C), pages 118-127.
    2. Liu, Hao & Li, Zenghua & Yang, Yongliang & Miao, Guodong & Li, Purui & Wang, Guoqin & Zhang, Yifan & Hou, Zhenye, 2024. "Role of moisture content in coal oxidation during the spontaneous combustion latency," Energy, Elsevier, vol. 291(C).
    3. Cuce, Erdem & Cuce, Pinar Mert & Wood, Christopher J. & Riffat, Saffa B., 2014. "Toward aerogel based thermal superinsulation in buildings: A comprehensive review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 34(C), pages 273-299.
    4. Zhao, Xingguo & Dai, Guanglong & Qin, Ruxiang & Zhou, Liang & Li, Jinhu & Li, Jinliang & He, Yinnan, 2024. "Structures and contributions of active substances in the latent oxidation of coal based on the oxygen isotope tracer method," Energy, Elsevier, vol. 291(C).
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