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Mechanism of thermal decomposition of HFO-1234yf by DFT study.

Author(s) : ZHANG H., LIU C., XU X., et al.

Type of article: Article, IJR article

Summary

Twenty-two chemical reaction pathways of thermal decomposition of 2,3,3,3-tetrafluoro-1-propene (HFO-1234yf, CF3CFdouble bond; length as m-dashCH2) are proposed to investigate the formation mechanism of some possible products (CF3H, CF4, HF, H2) by using density function theory (DFT) simulations with M06-2X/6–311++(d,p) level of theory. The results point out that the ground state CF3CFdouble bond; length as m-dashCH2 will excite into the lowest triplet state CF3CF-CH2 favorably in the first step with an energy barrier of 264.67?kJ?mol-1 and pathway 5 is the most preferred route of homolytic cleavage reactions with the lowest energy barrier of 205.70?kJ?mol-1. F radical is hard to generate during thermal decomposition processes because of its higher energy barrier. H radical and CF3 radical play a dominant role in thermal decomposition of HFO-1234yf. H-abstraction and F-abstraction reactions are proposed in subsequent radical attacking chain reactions. CF3H and H2 are easier to be generated due to their lower energy barriers. Our work presents the mechanism of thermal decomposition of HFO-1234yf from the molecule level and provides a reference for studying the thermal stability of other working fluids.

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Pages: 397-409

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Details

  • Original title: Mechanism of thermal decomposition of HFO-1234yf by DFT study.
  • Record ID : 30020121
  • Languages: English
  • Source: International Journal of Refrigeration - Revue Internationale du Froid - vol. 74
  • Publication date: 2017/02

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