| 煤燃烧中汞与氟化氢的反应机理研究 |
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| 引用本文： | 刘晶,王守春,刘洋,郑楚光.煤燃烧中汞与氟化氢的反应机理研究[J].工程热物理学报,2011(4). |
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| 作者姓名： | 刘晶 王守春 刘洋 郑楚光 |
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| 作者单位： | 华中科技大学煤燃烧国家重点实验室; |
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| 基金项目： | 国家自然科学基金资助项目(No.51076055;No.20877030;No.50936001); 973项目资助(No.2011CB201504) |
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| 摘 要： | 应用量子化学理论的不同方法和基组分别计算汞/氟体系中分子的几何结构、振动频率和反应焓变,并与美国国家标准技术局的实验数据相比较,以验证量子化学计算所用的理论水平和基组的有效性。在此基础上,应用量子化学从头计算研究了煤燃烧过程中汞与氟化氢的反应机理,优化得到反应物、过渡态和产物的几何构型,计算活化能,应用过渡态理论计算反应速率常数。计算得到的有关动力学参数为深入研究煤燃烧过程中汞的动力学模型提供了依据。
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| 关 键 词： | 煤燃烧 汞 氟化氢 反应机理 反应动力学 |
Reaction Mechanism of Mercury and HF During Coal Combustion |
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| LIU Jing WANG Shou-Chun LIU Yang ZHENG Chu-Guang.Reaction Mechanism of Mercury and HF During Coal Combustion[J].Journal of Engineering Thermophysics,2011(4). |
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| Authors: | LIU Jing WANG Shou-Chun LIU Yang ZHENG Chu-Guang |
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| Institution: | LIU Jing WANG Shou-Chun LIU Yang ZHENG Chu-Guang (State Key Lab of Coal Combustion,Huazhong University of Science and Technology,Wuhan 430074,China) |
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| Abstract: | The geometry optimizations of molecular,vibration frequencies and reaction enthalpies were calculated by different levels of quantum chemistry theories and basis sets for mercury/fluorine system.The calculating results were compared with the NIST experimental results in order to validate the quantum chemistry method and basis set combination.The reaction mechanisms of mercury and HF during coal combustion were investigated by ab initio calculations of quantum chemistry.The geometry optimizations of reactant... |
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| Keywords: | coal combustion mercury HF reaction mechanism kinetics |
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