- Title
- An experimental and kinetic modeling study of the reaction of CHF₃ with methane
- Creator
- Yu, Hai; Kennedy, Eric M.; Mackie, John C.; Dlugogorski, Bogdan Z.
- Relation
- Environmental Science & Technology (Washington) Vol. 40, Issue 18, p. 5778-5785
- Publisher Link
- http://dx.doi.org/10.1021/es0604212
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2006
- Description
- The gas-phase reaction of CHF₃ with CH₄ has been studied experimentally and computationally. The motivation behind the study is that reaction of CHF₃ with CH₄ provides a possible route for synthesis of CH₂=CF₂ (C₂H₂F₂). Experiments are carried out in a plug flow, isothermal α-alumina reactor at atmospheric pressure over the temperature range of 973-1173 K. To assist in understanding the reaction mechanism and the role of the reactor material involved in the reaction of CHF₃ with CH₄, the reaction of CHF₃ with CH₄, pyrolysis of CH₄, and pyrolysis of CHCIF₂ have been studied in the presence of α-alumina or α-AIF₃ particles under various conditions. Under all conditions studied for the reaction of CHF₃ and CH₄, the major products are C₂F₄, C₂H₂F₂, and HF. Minor products include C₂H₂, C₂H₄, C₂H₃F, C₂HF₃, C₃F₆, CO₂, and H₂. C₂H₆, CH₂F₂, and CHF₂CHF₂ are detected in trace amounts. The initial step is the gas-phase unimolecular decomposition of CHF₃, producing CF₂ and HF. It is proposed that CF₂ decomposes on the surface of α-alumina, producing F radicals that are responsible for the activation of CH₄. A reaction scheme developed on the basis of the existing NIST HFC and GRI-Mech 3.0 mechanisms is used to model the reaction of CHF₃ with CH₄. Generally satisfactory agreement between experimental and modeling results is obtained on the conversion levels of CHF₃ and CH₄ and rates of formation of major products. Using the software package AURORA, the reaction pathways leading to the formation of major products are elucidated.
- Subject
- CHF₃; CH₄; isothermal α-alumina reactor; α-AIF₃; CF₂ decomposition; AURORA software package
- Identifier
- uon:1077
- Identifier
- http://hdl.handle.net/1959.13/26734
- Identifier
- ISSN:0013-936X
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