| NO对未燃尽炭吸附汞影响的机理研究 |
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| 引用本文： | 屈文麒,刘晶,袁锦洲,刘洋,郑楚光.NO对未燃尽炭吸附汞影响的机理研究[J].工程热物理学报,2010(3). |
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| 作者姓名： | 屈文麒 刘晶 袁锦洲 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(No.20877030;No.50606013);;973项目资助(No.2006CB200304);;华中科技大学自主创新研究基金资助(No.M2009008) |
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| 摘 要： | 本文应用量子化学密度泛函理论B3PW91方法,研究了NO对飞灰中未燃尽炭吸附汞的影响机理。建立了含有NO的未燃尽炭固体表面簇模型,计算得到了单质汞在含有NO的未燃尽炭表面的不同吸附位、吸附构型和吸附能。不同吸附方式中,NO平行吸附在未燃尽炭表面时最稳定。NO对单质汞在飞灰未燃尽炭表面的吸附的影响机理比较复杂,与烟气中NO的含量有关。研究结果表明量子化学的理论计算是揭示汞等痕量元素的吸附机理的一种有效方法。
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| 关 键 词： | 汞 一氧化氮 未燃尽炭 吸附 飞灰 |
EFFECT OF NITRIC OXIDE ON MERCURY ADSORPTION CAPACITY ON UNBURNED CARBON |
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| QU Wen-Qi LIU Jing YUAN Jin-Zhou LIU Yang ZHENG Chu-Guang.EFFECT OF NITRIC OXIDE ON MERCURY ADSORPTION CAPACITY ON UNBURNED CARBON[J].Journal of Engineering Thermophysics,2010(3). |
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| Authors: | QU Wen-Qi LIU Jing YUAN Jin-Zhou LIU Yang ZHENG Chu-Guang |
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| Institution: | State Key Lab of Coal Combustion;Huazhong University of Science and Technology;Wuhan 430074;China |
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| Abstract: | The effect of nitric oxide on mercury adsorption on unburned carbon surface was investigated by the density functional theory B3PW91 of quantum chemistry.Different possible adsorption sites and models were considered,and the adsorption energies were calculated.It was found that NO adsorption with its bond axis parallel to the edge line of unburned carbon is the most stable adsorbed species.The results show that the effect of NO on Hg adsorption on unburned carbon surface is complicated and it depends on the... |
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| Keywords: | mercury nitric oxide unburned carbon adsorption fly ash |
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