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    Reaction Mechanism for m- Xylene Oxidation in the Claus Process by Sulfur Dioxide

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    Type
    Article
    Authors
    Sinha, Sourab
    Raj, Abhijeet
    Al Shoaibi, Ahmed S.
    Chung, Suk Ho cc
    KAUST Department
    Clean Combustion Research Center
    Combustion and Laser Diagnostics Laboratory
    Mechanical Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015-09-10
    Online Publication Date
    2015-09-10
    Print Publication Date
    2015-09-24
    Permanent link to this record
    http://hdl.handle.net/10754/594140
    
    Metadata
    Show full item record
    Abstract
    In the Claus process, the presence of aromatic contaminants such benzene, toluene, and xylenes (BTX), in the H2S feed stream has a detrimental effect on catalytic reactors, where BTX form soot particles and clog and deactivate the catalysts. Among BTX, xylenes are proven to be most damaging contaminant for catalysts. BTX oxidation in the Claus furnace, before they enter catalyst beds, provides a solution to this problem. A reaction kinetics study on m-xylene oxidation by SO2, an oxidant present in Claus furnace, is presented. The density functional theory is used to study the formation of m-xylene radicals (3-methylbenzyl, 2,6-dimethylphenyl, 2,4-dimethylphenyl, and 3,5-dimethylphenyl) through H-abstraction and their oxidation by SO2. The mechanism begins with SO2 addition on the radicals through an O-atom rather than the S-atom with the release of 180.0-183.1 kJ/mol of reaction energies. This exothermic reaction involves energy barriers in the range 3.9-5.2 kJ/mol for several m-xylene radicals. Thereafter, O-S bond scission takes place to release SO, and the O-atom remaining on aromatics leads to CO formation. Among four m-xylene radicals, the resonantly stabilized 3-methylbenzyl exhibited the lowest SO2 addition and SO elimination rates. The reaction rate constants are provided to facilitate Claus process simulations to find conditions suitable for BTX oxidation. © 2015 American Chemical Society.
    Citation
    Sinha S, Raj A, Al Shoaibi AS, Chung SH (2015) Reaction Mechanism for m- Xylene Oxidation in the Claus Process by Sulfur Dioxide . The Journal of Physical Chemistry A 119: 9889–9900. Available: http://dx.doi.org/10.1021/acs.jpca.5b06020.
    Sponsors
    King Abdullah University of Science and Technology
    The Petroleum Institute University and Research Center[GRC014]
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry A
    DOI
    10.1021/acs.jpca.5b06020
    PubMed ID
    26334187
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpca.5b06020
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

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