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.
参考文献
| [1] | H.K. Choi;S.H. Lee;S.S. Kim .The effect of activated carbon injection rate on the removal of elemental mercury in a particulate collector with fabric filters[J].Fuel Processing Technology,2009(1):107-112. |
| [2] | M. Antonia Lopez-Anton;Patricia Abad-Valle;Mercedes Diaz-Somoano;Isabel Suarez-Ruiz;M. Rosa Martmez-Tarazona .The influence of carbon particle type in fly ashes on mercury adsorption[J].Fuel,2009(7):1194-1200. |
| [3] | C. Zheng;J. Liu;Z. Liu .Kinetic mechanism studies on reactions of mercury and oxidizing species in coal combustion[J].Fuel,2005(10):1215-1220. |
| [4] | 刘晶,郑楚光,邱建荣.燃烧烟气汞反应的量子化学计算方法研究[J].工程热物理学报,2007(03):519-521. |
| [5] | Chen N.;Yang RT. .Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry[J].Carbon: An International Journal Sponsored by the American Carbon Society,1998(7/8):1061-1070. |
| [6] | Ohta Y;Ohta K .First principle study of the adsorption of atomic hydrogen on cluster-model surfaces[J].Synthetic Metals,2005(1/3):329-332. |
| [7] | 李猛,刘晶,郑楚光.未燃尽炭表面吸附汞的机理研究[J].工程热物理学报,2007(05):882-884. |
| [8] | 刘晶,王满辉,郑楚光,徐明厚,李来才,徐杰英.煤燃烧中汞与含氯气体的反应机理研究[J].工程热物理学报,2003(01):161-164. |
| [9] | 刘晶,郑楚光,徐明厚,张军营.燃烧中汞与N2O、O3的反应机理[J].燃烧科学与技术,2005(02):155-158. |
| [10] | Carey TR.;Richardson CF.;Chang R.;Hargrove CW. .Factors affecting mercury control in utility flue gas using activated carbon[J].Journal of the Air & Waste Management Association,1998(12):1166-1174. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%