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超细煤粉NO均相还原的理论研究

发表时间:2013-03-31  浏览量:1062  下载量:598
全部作者: 张海,姜秀民,沈骏,刘加勋
作者单位: 上海交通大学机械与动力工程学院热能工程研究所
摘 要: 在B3LYP/6-31G(d)水平上研究了超细煤粉表面羟基官能团的HCN均相还原反应机理,得到了各反应路径上的反应物、中间体、过渡态和产物。同时在CCSD/6-31G(d)水平上计算优化所得结构的单点能,并进行零点能校正,根据校正后的能量得到反应势能面。计算发现,由于羟基的作用,NO还原存在2条路径,HCN→HOCN→NCO→N2+CO2和HCN→HNCO→NCO→N2+CO2,为超细煤粉低NOx排放特性提供了理论解释。
关 键 词: 煤炭能;超细煤粉;HCN;OH;密度泛函理论;反应机理
Title: Theoretical study on NO homogeneous reduction of superfine pulverized coal
Author: ZHANG Hai, JIANG Xiumin, SHEN Jun, LIU Jiaxun
Organization: Institute of Thermal Energy Engineering, School of Mechanical Engineering, Shanghai Jiao Tong University
Abstract: Homogeneous reaction mechanism of HCN in hydroxyl functional groups on the superfine pulverized coal surface was studied at the B3LYP/6-31 G (d) level, and the reactants, intermediates, transition state and the products on the path of each reaction were obtained. Meanwhile, single point energy calculations are evaluated at the CCSD/6-31 G (d) level, and the corresponding zero-point energy are corrected. According to the corrected energy, the reactive energetic sketch was obtained. Calculated results indicated that NO can be reduced in two key paths due to hydroxyl function, HCN→HOCN→NCO→N2+CO2and HCN→HNCO→NCO→N2+CO2. The present work provides theoretical explain for lower NOx emission of superfine pulverized coal.
Key words: coal energy; superfine pulverized coal; HCN; OH; density functional theory; reaction mechanism
发表期数: 2013年3月第6期
引用格式: 张海,姜秀民,沈骏,等. 超细煤粉NO均相还原的理论研究[J]. 中国科技论文在线精品论文,2013,6(6):513-520.
 
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