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[1]王子剑,刘 豪,赵 然,等. 高浓度CO2气氛下煤焦异相还原NO 的量子化学研究[J].燃烧科学与技术,2012,(01):79-084.
 WANG Zi-jian,LIU Hao,ZHAO Ran,et al. Quantum Chemistry Research on NO Heterogeneous Reduction byChar Under High CO2 Concentration Atmosphere[J].Journal of Combustion Science and Technology,2012,(01):79-084.
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 高浓度CO2气氛下煤焦异相还原NO 的量子化学研究()
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《燃烧科学与技术》[ISSN:1006-8740/CN:12-1240/TK]

卷:
期数:
2012年01
页码:
79-084
栏目:
出版日期:
2012-02-15

文章信息/Info

Title:
 Quantum Chemistry Research on NO Heterogeneous Reduction by
Char Under High CO2 Concentration Atmosphere
作者:
 王子剑1刘 豪1赵 然1 2钟孝蛟1胡 翰1闫志强1邱建荣1
 1. 华中科技大学煤燃烧国家重点实验室,武汉 430074;2. 武汉纺织大学环境工程学院,武汉 430073
Author(s):
 WANG Zi-jian1LIU Hao1ZHAO Ran12ZHONG Xiao-jiao1HU Han1YAN Zhi-qiang1QIU Jian-rong1
 1. State Key Laboratory of Coal Combustion,Huazhong University of Science and Technology,Wuhan 430074,China;
2. School of Environment and Urban Construction,Wuhan Textile University,Wuhan 430073,China
关键词:
 NOx煤焦反应机理氧燃烧量子化学
Keywords:
 Keywords:NOxcoal-charreaction mechanismoxy-fuel combustionquantum chemistry
文献标志码:
A
摘要:
 氧燃烧技术是一种能综合控制燃煤污染排放的新型燃烧技术,循环烟气中NOx被碳氢化合物的均相、煤焦
(碳)异相还原,使得NOx 排放大为降低.高浓度CO2 气氛是氧燃烧技术的最大特点之一,为了研究高浓度CO2 气
氛下煤焦(碳)异相还原NO 相关反应,采用了密度泛函计算方法B3LYP/6-31G(d),计算煤焦(碳)异相还原NO 反
应以及CO 和O2 影响NO 还原过程的相关反应,优化得到反应路径上稳定点的几何构型;采用QCISD(T)/6 -
311G(d,p)方法计算得到了反应过程中各稳定点的能量,并计算得到活化能;使用经典过渡态理论计算反应速率常
数,得出每个反应的阿累尼乌斯表达式,研究了详细反应路径和机理.初步探讨了氧燃烧方式下煤焦异相还原NO
机理,获得了重要相关反应的反应路径和动力学参数;并且为进一步研究煤焦与多种气体联合作用机理提供了理论
基础.
Abstract:
 Oxy-fuel combustion technology is considered as a clean coal combustion technology with a promising
prospect. Because of homogeneous and heterogeneous NOx reduction process in flue gas,NOx emission is greatly
reduced. Since high CO2 concentration atmosphere is one of the most important characteristics of oxy-fuel combustion
technology,elemental reactions of NO heterogeneous reduction by char under high CO2 concentration atmosphere
were investigated in this paper. The geometry optimizations of reactants,transition states,intermediates and products
of the reactions were studied by using density functional theory(DFT),B3LYP,at 6-31G(d)basis function
level. Based on the analysis of reaction pathways,molecular energies were calculated by a higher level ab initio
method,QCISD(T)/6-311G(d,p),and corrected with zero point energy. The activation energies and the reaction
rate constants were calculated by transition state theory(TST),and the Arrhenius formulas of each reaction were
worked out. The char-NO heterogeneous reduction mechanisms on oxy-fuel combustion were investigated in this
work,and the important reaction pathways and kinetic parameters were analyzed,which provides a theoretical basis
for the further study of char combustion mechanism under high CO2 concentration atmosphere.

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备注/Memo

备注/Memo:
 收稿日期:2011-05-19.
基金项目:国家自然科学基金资助项目(51078163;51021065;50936001).
作者简介:王子剑(1988— ),男,硕士研究生,wzjxq110@gmail.com.
通讯作者:赵 然,ranzhao.hust@gmail.com
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