Abstract
Predicting emissions of mercury and the speciation of mercury in combustion emissions cannot be done without a fundamental understanding of the chemical reaction mechanism of mercury in flue gas. The microcosmic mechanism of reaction between mercury and gases was studied by ab initio calculations of quantum chemistry. The geometry optimizations of reactant, transition state, intermediate and product were made at MP2/SDD level. The reaction potential barriers and enthalpy were calculated. The rate constant was derived by application of transition state theory and compared with the data of reference. The results show that quantum chemistry is an effective method to study the reaction mechanism of trace elements and gas during coal combustion.
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