中文摘要：

使成为微小粒子的煤重新烧(宏) 不能仅仅在苍蝇灰减少碳而且不作为与重新烧的常规煤相比减少 x 排出物。然而，它在不最小化 x 排放有二个主要运动障碍。第一是变换不，进氢，由有各种各样的烃的连词的氰化物(HCN ) 碎裂。第二是由与包含氧的组一起的协会的 HCN 的氧化。阐明宏的优点，弥漫的思考 Fourier 变换的联合红外线(FTIR ) 有密度功能的理论(DFT ) 的试验性的研究理论计算以第二个运动障碍被进行。FTIR 基于例如有五个氢氧化物组的中国 Tiefa 煤表演学习哦 -- ， OH-N， OHOR2，自我联系哦并且免费哦。氢氧化物组织吝啬的粒子尺寸减少免费期望的增加哦。在 B3LYP/6-31 G (d) 水平的 DFT 计算显示 HCN 能被氢氧化物组在三条路径， HCN +OHHOCN + H (路径 1 ) ， HCN +OHHNCO + H (路径 2 ) ，和 HCN + 氧化哦 CN + H2O (路径 3 ) 。为路径 1，路径 2 和路径 3 限制步的率是 IM2P1 + H (170.66 kJ/mol 激活精力) ， IM1IM3 (231.04 kJ/mol 激活精力) ，并且 R1 +OHP3 + H2O (97.14 kJ/mol 激活精力) 分别地。宏的现在的学习将提供卓见进它的更低为进一步的研究的没有 x 排放和指导。

英文摘要：

Micronized coal reburning （MCR） can not only reduce carbon in fly ash but also reduce NOx emissions as compared to the conventional coal reburning. However, it has two major kinetic barriers in minimizing NOx emission. The first is the conversion of NO into hydrogen cyanide （HCN） by conjunction with various hydrocarbon fragments. The second is the oxidation of HCN by association with oxygen-containing groups. To elucidate the advantages of MCR, a combination of Diffuse Reflection Fourier Transform Infrared （FTIR） experimental studies with Density Functional Theory （DFT） theoretical calculations is conducted in terms of the second kinetic barrier. FTIR studies based on Chinese Tiefa coal show that there are five hydroxide groups such as OH-n, OH-N, OH- OR2, self-associated OH and free OH. The hydroxide groups increase as the mean particle size decreases expect for free OH. DFT calculations at the B3LYP/6-31 G（d） level indicate that HCN can be oxidized by hydroxide groups in three paths, HCN ＋ OH → HOCN ＋ H （path 1）, HCN ＋ OH → HNCO ＋ H （path 2）, and HCN ＋ OH -. CN ＋ H20 （path 3）. The rate limiting steps for path 1, path 2 and path 3 are IM2 → P1 ＋ H （170.66 kJ/mol activated energy）, IM1→IM3 （231.04 kJ/mol activated energy）, and R1 ＋ OH→ P3 ＋ H2O （97.14 kJ/mol activated energy）, respectively. The present study of MCR will provide insight into its lower NOx emission and guidance for further studies.