| 煤燃烧中HgCl转化为HgCl_2的反应机理研究 |
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| 引用本文： | 刘晶,郑楚光,徐明厚.煤燃烧中HgCl转化为HgCl_2的反应机理研究[J].工程热物理学报,2004(Z1). |
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| 作者姓名： | 刘晶 郑楚光 徐明厚 |
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| 作者单位： | [1]华中科技大学煤燃烧国家重点实验室 [2]武汉 |
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| 基金项目： | 国家重点基础研究发展规划项目(No.2002CB211600，No.G199902212)，国家自然科学基金资助项目(No.20277014)，华中科技大学研究基金资助项目(No.0101121154) |
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| 摘 要： | 本文用量子化学从头计算MP2/SDD方法研究了煤燃烧过程中间产物HgCl与HCl、Cl2的反应机理,优化得到反应途径上的反应物、过渡态、中间体和产物的几何构型。用QCISD(T)方法计算能量,同时进行零点能校正,并以此能量计算活化能,同时计算反应热效应及熵变,采用经典过渡态理论得到反应速率常数。计算所得的反应速率常数与文献值吻合较好。
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| 关 键 词： | 煤燃烧 汞 反应机理 量子化学 |
REACTION MECHANISM OF HgCl AND Cl_2, HCl DURING COAL COMBUSTION |
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| LIU Jing ZHENG Chu-Guang XU Ming-Hou.REACTION MECHANISM OF HgCl AND Cl_2, HCl DURING COAL COMBUSTION[J].Journal of Engineering Thermophysics,2004(Z1). |
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| Authors: | LIU Jing ZHENG Chu-Guang XU Ming-Hou |
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| Abstract: | The microcosmic mechanisms of reactions between HgCl and Cl2, HCl were studied by ab initio calculations of quantum chemistry. The geometry optimizations of reactant, transition state, intermediate and product were made at MP2/SDD Ievel. The activation energies, heat of reactions and change of entropy were calculated. The reaction rate constants were calculated from transition state theory. The results show that the reaction rate constants are in good agreement with the literature data. |
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| Keywords: | coal combustion mercury reaction mechanism quantum chemistry |
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