A study on the reaction mechanism and kinetic of mercury oxidation by chlorine species

摘要

Ab initio MP2 method was performed to study the reaction mechanism and kinetic of mercury oxidation by chlorine species during the process of coal combustion. Seven channels were detected by calculations, the geometric configurations of reactants, products, intermediates and transition states were optimized and energies were computed at QCISD(T)/SDD level. Besides, we used the classic transition state theory to compute the rate constants of the seven channels. Compared with the experimental values, the results show that the rate constants are in good agreement with experimental datum. So our study is believable.