naa a22 4500 510731384 CHVBK 20180411082954.0 cr unu---uuuuu 180411e20130301xx s 000 0 eng 10.1007/s11708-012-0226-6 doi (NATIONALLICENCE)springer-10.1007/s11708-012-0226-6 A combined experimental and theoretical study of micronized coal reburning [Elektronische Daten] [Hai Zhang, Jiaxun Liu, Jun Shen, Xiumin Jiang] Micronized coal reburning (MCR) can not only reduce carbon in fly ash but also reduce NO x emissions as compared to the conventional coal reburning. However, it has two major kinetic barriers in minimizing NO x 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-π, OH-N, OHOR2, 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 + H2O (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 NO x emission and guidance for further studies. Higher Education Press and Springer-Verlag Berlin Heidelberg, 2013 hydroxyl radicals nationallicence Fourier transform infrared spectroscopy (FTIR) nationallicence density functional theory (DFT) nationallicence homogeneous reaction mechanism nationallicence NO x nationallicence Zhang Hai Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut Liu Jiaxun Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut Shen Jun Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut Jiang Xiumin Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut Frontiers in Energy SP Higher Education Press 7/1(2013-03-01), 119-126 2095-1701 7:1<119 2013 7 11708 https://doi.org/10.1007/s11708-012-0226-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11708-012-0226-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Hai Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut NATIONALLICENCE 700 1- Liu Jiaxun Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut NATIONALLICENCE 700 1- Shen Jun Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut NATIONALLICENCE 700 1- Jiang Xiumin Institute of Thermal Energr Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University, 200240, Shanghai, China aut NATIONALLICENCE 773 0- Frontiers in Energy SP Higher Education Press 7/1(2013-03-01), 119-126 2095-1701 7:1<119 2013 7 11708 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer