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dc.contributor.authorSinha, Sourab
dc.contributor.authorRaj, Abhijeet
dc.contributor.authorAl Shoaibi, Ahmed S.
dc.contributor.authorChung, Suk-Ho
dc.date.accessioned2016-01-19T13:22:30Z
dc.date.available2016-01-19T13:22:30Z
dc.date.issued2015-09-24
dc.identifier.citationSinha 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.
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.pmid26334187
dc.identifier.doi10.1021/acs.jpca.5b06020
dc.identifier.urihttp://hdl.handle.net/10754/594140
dc.description.abstractIn 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.
dc.description.sponsorshipKing Abdullah University of Science and Technology
dc.description.sponsorshipThe Petroleum Institute University and Research Center[GRC014]
dc.publisherAmerican Chemical Society (ACS)
dc.titleReaction Mechanism for m- Xylene Oxidation in the Claus Process by Sulfur Dioxide
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.identifier.journalThe Journal of Physical Chemistry A
dc.contributor.institutionDepartment of Chemical Engineering, Petroleum Institute, Abu Dhabi, United Arab Emirates
kaust.personChung, Suk-Ho


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