Benzene destruction in Claus process by sulphur dioxide: a reaction kinetics study
S. Sinha, A. Raj, A. Al Shoaibi, S. Alhassan, S.H. Chung
Industrial & Engineering Chemistry Research, 53, pp. 10608-10617, (2014)
Benzene, Toluene , Xylene,
Benzene, toluene and xylene (BTX) are present as contaminants in the H2S 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.
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