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ReaxFF reactive molecular dynamic and density functional theory study on the co-pyrolysis mechanism of waste 1,1,1,2-tetrafluoroethane and waste plastics to produce high value-added chemicals and fuels

Author

Listed:
  • Bai, Mengna
  • Huo, Erguang
  • Wang, Jiaming
  • Zhang, Qingfa
  • Wang, Shukun
  • Cai, Shouyin
  • Zhang, Shijie

Abstract

Pyrolysis is one of the potential way for the degradation of hydrofluorocarbons, but it is difficult to make effective use of the complex pyrolysis products. The addition of plastics can provide sufficient hydrogen source for the degradation of hydrofluorocarbons to generate the high value-added chemicals and fuels. Density functional theory calculation and reactive molecular dynamic simulation are employed to investigate the co-pyrolysis mechanism of 1,1,1,2-tetrafluoroethane and low-density polyethylene in this work. The results show that the H atoms provided by low-density polyethylene promote the defluorination reactions of 1,1,1,2-tetrafluoroethane to generate HF and short chain hydrocarbons, and the number of F atoms in HF molecules accounted for nearly 80 % of the whole reaction system, achieving a better defluorination effect. The defluorination rate of 1,1,1,2-tetrafluoroethane and plastics co-pyrolysis is more than 5 times that of pure 1,1,1,2-tetrafluoroethane pyrolysis. The main co-pyrolysis products of 1,1,1,2-tetrafluoroethane and low-density polyethylene are H2, HF and short chain hydrocarbons, the purpose of hydrofluorocarbons degradation into high value-added chemicals and fuels is realized in this study. This work provides a green, effective way for the conversion waste hydrofluorocarbons and waste plastics into high value-added chemicals and fuels, and achieves the conversion of waste hydrofluorocarbon refrigerants to more economical products.

Suggested Citation

  • Bai, Mengna & Huo, Erguang & Wang, Jiaming & Zhang, Qingfa & Wang, Shukun & Cai, Shouyin & Zhang, Shijie, 2024. "ReaxFF reactive molecular dynamic and density functional theory study on the co-pyrolysis mechanism of waste 1,1,1,2-tetrafluoroethane and waste plastics to produce high value-added chemicals and fuel," Energy, Elsevier, vol. 299(C).
    • Handle: RePEc:eee:energy:v:299:y:2024:i:c:s0360544224012787
    DOI: 10.1016/j.energy.2024.131505
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    References listed on IDEAS

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    1. Wang, E.H. & Zhang, H.G. & Fan, B.Y. & Ouyang, M.G. & Zhao, Y. & Mu, Q.H., 2011. "Study of working fluid selection of organic Rankine cycle (ORC) for engine waste heat recovery," Energy, Elsevier, vol. 36(5), pages 3406-3418.
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