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dc.contributor.authorSinha, Sourab
dc.contributor.authorRaj, Abhijeet Dhayal
dc.contributor.authorAlshoaibi, Ahmed S.
dc.contributor.authorAlhassan, Saeed M.
dc.contributor.authorChung, Suk Ho
dc.date.accessioned2015-08-03T12:10:42Z
dc.date.available2015-08-03T12:10:42Z
dc.date.issued2014-10-07
dc.identifier.citationSinha, S., Raj, A., AlShoaibi, A. S., Alhassan, S. M., & Chung, S. H. (2014). Toluene Destruction in the Claus Process by Sulfur Dioxide: A Reaction Kinetics Study. Industrial & Engineering Chemistry Research, 53(42), 16293–16308. doi:10.1021/ie502617r
dc.identifier.issn08885885
dc.identifier.doi10.1021/ie502617r
dc.identifier.urihttp://hdl.handle.net/10754/563804
dc.description.abstractThe presence of aromatics such as benzene, toluene, and xylene (BTX) as contaminants in the H2S gas stream entering Claus sulfur recovery units has a detrimental effect on catalytic reactors, where BTX forms soot particles and clogs and deactivates the catalysts. BTX oxidation, before they enter catalyst beds, can solve this problem. A theoretical investigation is presented on toluene oxidation by SO2. Density functional theory is used to study toluene radical (benzyl, o-methylphenyl, m-methylphenyl, and p-methylphenyl)-SO2 interactions. The mechanism begins with SO2 addition on the radical through one of the O atoms rather than the S atom. This exothermic reaction involves energy barriers of 4.8-6.1 kJ/mol for different toluene radicals. Thereafter, O-S bond scission takes place to release SO. The reaction rate constants are evaluated to facilitate process simulations. Among four toluene radicals, the resonantly stabilized benzyl radical exhibited lowest SO2 addition rate. A remarkable similarity between toluene oxidation by O2 and by SO2 is observed.
dc.description.sponsorshipThis work has been financially supported by the Gas Processing and Materials Science Research Centre, The Petroleum Institute, UAE.
dc.publisherAmerican Chemical Society (ACS)
dc.titleToluene destruction in the Claus process by sulfur dioxide: A reaction kinetics study
dc.typeArticle
dc.contributor.departmentClean Combustion Research Center
dc.contributor.departmentCombustion and Laser Diagnostics Laboratory
dc.contributor.departmentMechanical Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalIndustrial & Engineering Chemistry Research
dc.contributor.institutionDepartment of Chemical Engineering, Petroleum InstituteAbu Dhabi, United Arab Emirates
dc.contributor.institutionGas Processing and Materials Science Research Centre, Petroleum InstituteAbu Dhabi, United Arab Emirates
kaust.personChung, Suk Ho
dc.date.published-online2014-10-07
dc.date.published-print2014-10-22


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