%0 Journal Article
%A Yu, Hai
%A Kennedy, Eric M.
%A Mackie, John C.
%A Dlugogorski, Bogdan Z.
%D 2006
%T An Experimental and Kinetic
Modeling Study of the Reaction of
CHF3 with Methane
%U https://acs.figshare.com/articles/journal_contribution/An_Experimental_and_Kinetic_Modeling_Study_of_the_Reaction_of_CHF_sub_3_sub_with_Methane/3059062
%R 10.1021/es0604212.s001
%2 https://ndownloader.figshare.com/files/4764823
%K H 2. C 2H CH 2F
%K CHF 3
%K 3F
%K software package AURORA
%K CH 4.
%K 2HF
%K C 2F C 2H
%K CH 4
%K HFC
%K Kinetic Modeling Study
%K CO
%K C 2H Experiments
%K 2CHF
%K NIST
%K CF 2
%X 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 CH2CF2 (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 CHClF2 have been studied in the presence of α-alumina
or α-AlF3 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.
%I ACS Publications