title: Experimental and computational studies of the gas-phase reaction of halon 1211 with hydrogen.
abstract: The gas-phase reaction of halon 1211 (CBrClF2) with hydrogen has been studied experimentally at atmospheric pressure in a plug flow, isothermal reactor over the temperature range of 673 to 973 K, at residence times ranging from 0.5 to 2.5 s with an input ratio of N2:H2:halon 1211 of 19:10:1. The major carbon containing products include CHClF2, CHBrF2, CH2F2, and CH4. Gas-phase reactions of CHClF2, CCl2F2, and CH2F2 with hydrogen are also investigated under the conditions similar to those for halon 1211 hydrodehalogenation, and the results are used to assist in understanding the mechanism of the reaction of halon 1211 with hydrogen. A kinetic reaction scheme involving 90 species and 430 reaction steps is developed and used to model the halon 1211 hydrodehalogenation reaction. Generally, satisfactory agreement between experimental and computational results is obtained for the production of major species. Using the software package AURORA, the reaction pathways leading to the formation of major products are elucidated. It has been found that the reaction steps involving CF2 are responsible for the formation of CH4.
authors.affiliation: Process Safety and Environment Protection Research Group, School of Engineering, The University of Newcastle, Callaghan, New South Wales 2308, Australia.
authors.forename: Hai
authors.initials: H
authors.lastname: Yu
authors.forename: Eric M
authors.initials: EM
authors.lastname: Kennedy
authors.forename: Md Azhar
authors.initials: MA
authors.lastname: Uddin
authors.forename: Simon P
authors.initials: SP
authors.lastname: Sullivan
authors.forename: Bogdan Z
authors.initials: BZ
authors.lastname: Dlugogorski
mesh_terms: D001272:Atmosphere; D064228:Bromochlorofluorocarbons; D005617:Chlorofluorocarbons, Methane / Q000737:chemistry*; D005411:Flame Retardants; D006859:Hydrogen / Q000737:chemistry*; D008962:Models, Theoretical; D012984:Software; D013696:Temperature
chemical_list: D064228:Bromochlorofluorocarbons; D005617:Chlorofluorocarbons, Methane; D005411:Flame Retardants; D006859:Hydrogen; C037990:bromochlorodifluoromethane