Experimental and Density Functional Theory Studies on 1,1,1,4,4,4-Hexafluoro-2-Butene Pyrolysis Article Swipe
Neng Tao
,
Changcheng Liu
,
Haoran Xing
,
Song Lu
,
Siuming Lo
,
Heping Zhang
·
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.3390/molecules25173799
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.3390/molecules25173799
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.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/molecules25173799
- https://www.mdpi.com/1420-3049/25/17/3799/pdf?version=1597987854
- OA Status
- gold
- Cited By
- 7
- References
- 35
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3061806612
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- OpenAlex ID
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https://openalex.org/W3061806612Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.3390/molecules25173799Digital Object Identifier
- Title
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Experimental and Density Functional Theory Studies on 1,1,1,4,4,4-Hexafluoro-2-Butene PyrolysisWork title
- Type
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articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2020Year of publication
- Publication date
-
2020-08-21Full publication date if available
- Authors
-
Neng Tao, Changcheng Liu, Haoran Xing, Song Lu, Siuming Lo, Heping ZhangList of authors in order
- Landing page
-
https://doi.org/10.3390/molecules25173799Publisher landing page
- PDF URL
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https://www.mdpi.com/1420-3049/25/17/3799/pdf?version=1597987854Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://www.mdpi.com/1420-3049/25/17/3799/pdf?version=1597987854Direct OA link when available
- Concepts
-
Thermal decomposition, Density functional theory, Hydrogen fluoride, Decomposition, Pyrolysis, Thermal stability, Chemistry, Physical chemistry, Hydrogen, Thermal, Atmospheric temperature range, Computational chemistry, Materials science, Thermodynamics, Organic chemistry, PhysicsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
7Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 1, 2023: 2, 2022: 2, 2021: 1, 2020: 1Per-year citation counts (last 5 years)
- References (count)
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35Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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