Abstract
A series of thermal decomposition experiments were conducted over a temperature range of 873–1073 K to evaluate the thermal stability of 1,1,1,4,4,4-hexafluoro-2-butene (HFO-1336mzz(Z)) and the production of hydrogen fluoride (HF). According to the detected products and experimental phenomena, the thermal decomposition of HFO-1336mzz(Z) could be divided into three stages. Our experimental results showed that HF concentration gradually increased with the elevation of thermal decomposition temperature. In this present study, a total of seven chemical reaction pathways of HFO-1336mzz(Z) pyrolysis were proposed to explore the generated mechanism on products through density functional theory (DFT) with M06-2X/6-311++(d,p) level theory. The thermal decomposition mechanism of pure HFO-1336mzz(Z) was discussed and the possible formation pathways of HF and other main products were proposed.
Highlights
Due to the limitations for the application of hydrofluorocarbons (HFCs) with high global warming potential (GWP), the working fluid with high GWP, for instance, HFC-245fa with a GWP of 858 would be replaced
The activation energy of TS6 was 338 kJ mol−1, which is the highest among all the mentioned pathways. These findings indicated that F2 was very hard to form in all intramolecular elimination reactions and H- and F-abstraction reactions
When the reaction temperature reached at 973 K, the decomposition would become more intense and produced a white mist
Summary
Due to the limitations for the application of hydrofluorocarbons (HFCs) with high global warming potential (GWP), the working fluid with high GWP, for instance, HFC-245fa with a GWP of 858 would be replaced. The working fluid with low global warming potential has attracted great attention [1]. As a novel type of low GWP working fluid with high-temperature chemical stability, HFO-1336mzz(Z) benefited the natural environment, but it can enable 17% higher net cycle efficiencies over HFC-245fa [4,5,6]. Demonstrated higher thermal performance than HCFO-1233zd (E) in the organic Rankine cycle (ORC). Vapor compression cycle systems when it was used as a kind of ORC working fluid [7]. HFO-1336mzz(Z) was used as a foam-blowing agent, refrigerant, solvent and fire extinguishing
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