Benzene destruction in claus process by sulfur dioxide: A reaction kinetics study
KAUST DepartmentClean Combustion Research Center
Physical Sciences and Engineering (PSE) Division
Mechanical Engineering Program
Combustion and Laser Diagnostics Laboratory
Permanent link to this recordhttp://hdl.handle.net/10754/563625
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AbstractBenzene, toluene and xylene (BTX) are present as contaminants in the H 2S gas stream entering a Claus furnace. The exhaust gases from the furnace enter catalytic units, where BTX form soot particles. These particles clog and deactivate the catalysts. A solution to this problem is BTX oxidation before the gases enter catalyst beds. This work presents a theoretical investigation on benzene oxidation by SO2. Density functional theory is used to develop a detailed mechanism for phenyl radical -SO2 interactions. The mechanism begins with SO2 addition to phenyl radical after overcoming an energy barrier of 6.4 kJ/mol. This addition reaction is highly exothermic, where a reaction energy of 182 kJ/mol is released. The most favorable pathway involves O-S bond breakage, leading to the release of SO. A remarkable similarity between the pathways for phenyl radical oxidation by O2 and its oxidation by SO2 is observed. The reaction rate constants are also evaluated to facilitate process simulations. © 2014 American Chemical Society.
SponsorsThis work has been financially supported by the Gas Processing and Materials Science Research Centre, The Petroleum Institute, UAE.
PublisherAmerican Chemical Society (ACS)