应用量子化学计算研究溴与汞反应的动力学参数  

Reactivity between mercury and bromine compounds by quantum chemistry calculation

作　　者：高正阳[1] 周黎明[1] 于航[1] 殷立宝[2] 陈传敏[3] 

机构地区：[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

出　　处：《化工学报》2013年第9期3235-3240,共6页CIESC Journal

基　　金：国家自然科学基金项目(51076045)~~

摘　　要：引言汞是挥发性的有毒重金属元素。燃煤中含有微量的汞,这些汞在煤燃烧时会释放到烟气中,燃煤烟气中汞主要以3种形态存在：颗粒Hg（Hgp）、气态氧化Hg（Hg2＋）和气态单质Hg（Hg0）。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.

关 键 词：煤燃烧 汞 量子化学计算 反应性 

分 类 号：TK16[动力工程及工程热物理—热能工程]