Toluene destruction in the Claus process by sulfur dioxide: A reaction kinetics study

Handle URI:
http://hdl.handle.net/10754/563804
Title:
Toluene destruction in the Claus process by sulfur dioxide: A reaction kinetics study
Authors:
Sinha, Sourab; Raj, Abhijeet Dhayal; Alshoaibi, Ahmed S.; Alhassan, Saeed M.; Chung, Suk-Ho ( 0000-0001-8782-312X )
Abstract:
The 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.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division; Mechanical Engineering Program; Combustion and Laser Diagnostics Laboratory
Publisher:
American Chemical Society (ACS)
Journal:
Industrial & Engineering Chemistry Research
Issue Date:
22-Oct-2014
DOI:
10.1021/ie502617r
Type:
Article
ISSN:
08885885
Sponsors:
This work has been financially supported by the Gas Processing and Materials Science Research Centre, The Petroleum Institute, UAE.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorSinha, Souraben
dc.contributor.authorRaj, Abhijeet Dhayalen
dc.contributor.authorAlshoaibi, Ahmed S.en
dc.contributor.authorAlhassan, Saeed M.en
dc.contributor.authorChung, Suk-Hoen
dc.date.accessioned2015-08-03T12:10:42Zen
dc.date.available2015-08-03T12:10:42Zen
dc.date.issued2014-10-22en
dc.identifier.issn08885885en
dc.identifier.doi10.1021/ie502617ren
dc.identifier.urihttp://hdl.handle.net/10754/563804en
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.en
dc.description.sponsorshipThis work has been financially supported by the Gas Processing and Materials Science Research Centre, The Petroleum Institute, UAE.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleToluene destruction in the Claus process by sulfur dioxide: A reaction kinetics studyen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMechanical Engineering Programen
dc.contributor.departmentCombustion and Laser Diagnostics Laboratoryen
dc.identifier.journalIndustrial & Engineering Chemistry Researchen
dc.contributor.institutionDepartment of Chemical Engineering, Petroleum InstituteAbu Dhabi, United Arab Emiratesen
dc.contributor.institutionGas Processing and Materials Science Research Centre, Petroleum InstituteAbu Dhabi, United Arab Emiratesen
kaust.authorChung, Suk-Hoen
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