热力发电Issue(9)：96-101,6.DOI:10.3969/j.issn.1002-3364.2014.09.096
煤燃烧过程中Hg与HF反应动力学的理论研究
Kinetic study on Hg/HF reaction in coal combustion
摘要
Abstract
The geometrical parameters of molecules reacted in Hg/HF reaction system as well as the reac-tion's enthalpy changes were calculated using different quantum chemistry methods and basis sets.In addi-tion,the calculating results were compared with that from literatures and NIST experimental data.The comparison showes that,in view of time and accuracy,the MP2/Stevens was the optimal combination,by that we could obtain reaction equations and their molecules structures.Further more,the reaction kinetic parameters under the conditions of 298 K to1 500 K and 0.001 MPa to 3 MPa were calculated by employing transition state theory.The calculation indicates that the HF is inclined to react with HgF rather than Hg0 .The reaction rate raises as the temperature and the pressure increases,of which the temperature af-fects much than the pressure.关键词
煤燃烧/Hg/HF/量子化学计算/反应机理/温度/压力Key words
coal combustion/mercury/HF/quantum chemistry calculation/reaction mechanism/tempera-ture/pressure分类
化学化工引用本文复制引用
高正阳,陈嵩涛,吴培昕,李晋达,殷立宝,陈传敏..煤燃烧过程中Hg与HF反应动力学的理论研究[J].热力发电,2014,(9):96-101,6.基金项目
国家自然科学基金项目(51076045) （51076045）
