Reactivity between mercury and bromine compounds by quantum chemistry calculation

doi:10.3969/j.issn.0438-1157.2013.09.022

CIESC Journal ›› 2013, Vol. 64 ›› Issue (9): 3235-3240.DOI: 10.3969/j.issn.0438-1157.2013.09.022

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Reactivity between mercury and bromine compounds by quantum chemistry calculation

GAO Zhengyang¹, ZHOU Liming¹, YU Hang¹, YIN Libao², CHEN Chuanmin³

1. School of Energy and Power Engineering, North China Electric Power University, Baoding 071003, Hebei, China;
2. Electric Power Research Institute of Guangdong Power Grid Corporation, Guangzhou 510000, Guangdong, China;
3. School of Environmental Science and Engineering, North China Electric Power University, Baoding 071003, Hebei, China

Received:2012-12-18 Revised:2013-06-19 Online:2013-09-05 Published:2013-09-05
Supported by:
supported by the National Natural Science Foundation of China(51076045).

应用量子化学计算研究溴与汞反应的动力学参数

高正阳¹, 周黎明¹, 于航¹, 殷立宝², 陈传敏³

1. 华北电力大学能源与动力工程学院, 河北保定 071003;
2. 广东电网公司电力科学研究院, 广东广州 510000;
3. 华北电力大学环境科学与工程学院, 河北保定 071003

通讯作者: 周黎明
作者简介:高正阳(1972- ),男,博士,副教授。
基金资助:
国家自然科学基金项目(51076045)。

Abstract

Abstract: The Ab initio calculation of quantum chemistry was used to study the reactivity of mercury and bromine compounds.The thermodynamic parameters of HgBr obtained at different temperature were compared with the NIST data to show the calculation reliability.The geometric configurations of reactants,intermediates,transition state and products were optimized.The transition state theory was employed for the calculation of the pre-exponential factors and activation energies in the range of temperature 298—1800 K,and the change tendency with temperature was analyzed for each reaction.The results show that the temperature variation has a minimal impact on the reaction of Br₂ with Hg,and the reaction rate stays at higher level than that of other two reactions in whole temperature range.So,these results obtained are very important for Hg control technology by spraying Br-containing compounds into the flue gas to promote the formation of Br₂.

Key words: coal combustion, mercury, quantum chemistry calculation, reactivity

关键词: 煤燃烧, 汞, 量子化学计算, 反应性

CLC Number:

TK16

GAO Zhengyang, ZHOU Liming, YU Hang, YIN Libao, CHEN Chuanmin. Reactivity between mercury and bromine compounds by quantum chemistry calculation[J]. CIESC Journal, 2013, 64(9): 3235-3240.

高正阳, 周黎明, 于航, 殷立宝, 陈传敏. 应用量子化学计算研究溴与汞反应的动力学参数[J]. 化工学报, 2013, 64(9): 3235-3240.

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Reactivity between mercury and bromine compounds by quantum chemistry calculation

应用量子化学计算研究溴与汞反应的动力学参数

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