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Theoretical Study on the Mechanism and Kinetic of the Reactions between Elemental Mercury and Oxidizing Radicals

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4 Author(s)
Zhengcheng Wen ; Coll. of Sci., Hangzhou Dianzi Univ., Hangzhou, China ; Jiangrong Xu ; Zhihua Wang ; Kefa Cen

Due to its fundamental importance, the mechanism and kinetic of the reactions between Hg0 and OH/OOH/O3/NO3 radicals were investigated in detail by employing quantum chemical calculation. The microcosmic reaction process was calculated and discussed in detail by the UMP2/SDD method, and the activation energies were calculated by the QCISD(T)/SDD method. The kinetic parameters were also calculated by the transition state theory. Theoretical results showed that the calculated activation energies of the Hg+OH, Hg+OOH, Hg+O3 and Hg+NO3 reaction were 3.16kcal/mol, 8.32kcal/mol, 12.74kcal/mol and 5.48kcal/mol respectively and the sequence of the calculated rate constants of the four reactions was that: Hg+OH>; Hg+NO3>;Hg+OOH>;Hg+O3, which indicated that the sequence of oxidizing ability of the four radicals was that: OH>;NO3>;OOH>;O3.

Published in:

Power and Energy Engineering Conference (APPEEC), 2011 Asia-Pacific

Date of Conference:

25-28 March 2011